Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496759/Gau-17331.inp" -scrdir="/scratch/9496759/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r056-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M056 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.10479 -1.76507 1.33988 6 2.55987 -0.81908 1.03125 1 2.70341 -0.19367 1.91827 1 3.53898 -1.03758 0.59497 6 1.67205 -0.11272 0.00256 6 0.26739 0.1214 0.61117 1 0.38312 0.71612 1.52782 1 -0.12386 -0.85675 0.91204 6 -0.75451 0.81247 -0.30282 1 -0.87181 0.27108 -1.24976 1 -0.42821 1.82957 -0.55406 6 -2.13894 0.93931 0.3222 1 -2.10396 1.3778 1.32433 1 -2.82551 1.50686 -0.31124 6 2.3324 1.19309 -0.46787 1 2.40873 1.91617 0.3521 1 1.76607 1.66556 -1.2787 1 3.33973 0.98661 -0.8414 8 1.58898 -1.03919 -1.0995 1 1.11021 -0.62775 -1.83108 8 -2.7557 -0.36916 0.54964 8 -3.16219 -0.91613 -0.58541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5315 estimate D2E/DX2 ! ! R5 R(5,6) 1.5486 estimate D2E/DX2 ! ! R6 R(5,15) 1.537 estimate D2E/DX2 ! ! R7 R(5,19) 1.4421 estimate D2E/DX2 ! ! R8 R(6,7) 1.0988 estimate D2E/DX2 ! ! R9 R(6,8) 1.0956 estimate D2E/DX2 ! ! R10 R(6,9) 1.5353 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0973 estimate D2E/DX2 ! ! R13 R(9,12) 1.5243 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.093 estimate D2E/DX2 ! ! R16 R(12,21) 1.4643 estimate D2E/DX2 ! ! R17 R(15,16) 1.0959 estimate D2E/DX2 ! ! R18 R(15,17) 1.0961 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9663 estimate D2E/DX2 ! ! R21 R(21,22) 1.3239 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6562 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1829 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3109 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6558 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.901 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.066 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3645 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3872 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.5005 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4282 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.194 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.672 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3097 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.269 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.964 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9615 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.851 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1255 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.2775 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.8296 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.4462 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9524 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.3308 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.6682 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.3197 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.0911 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.8317 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0409 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.2534 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8238 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1898 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7547 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8612 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7622 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4126 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7296 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.4851 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.4278 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.7229 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.0797 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.2358 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7059 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.4915 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.3353 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.0269 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.7758 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 59.0681 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.9007 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.2286 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.4373 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.0919 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.7788 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 57.5701 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 172.2348 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 57.1055 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -65.1032 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.3473 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.1899 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.6675 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.0695 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -63.3933 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.0844 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.9637 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.5735 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.9488 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -174.6065 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 68.0036 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -56.2741 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 55.4011 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -63.4771 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 176.5555 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 177.7777 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.8995 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -61.0679 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -65.8199 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 175.3018 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 55.3344 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 50.7352 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.2363 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -64.8236 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.0812 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -61.4178 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 58.5224 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -71.5711 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 52.93 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 172.8701 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -73.6727 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 165.352 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 49.3101 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.104790 -1.765071 1.339882 2 6 0 2.559871 -0.819080 1.031253 3 1 0 2.703408 -0.193670 1.918273 4 1 0 3.538981 -1.037580 0.594972 5 6 0 1.672046 -0.112719 0.002560 6 6 0 0.267394 0.121403 0.611166 7 1 0 0.383116 0.716118 1.527822 8 1 0 -0.123862 -0.856749 0.912040 9 6 0 -0.754508 0.812465 -0.302820 10 1 0 -0.871807 0.271080 -1.249760 11 1 0 -0.428212 1.829573 -0.554064 12 6 0 -2.138942 0.939311 0.322200 13 1 0 -2.103958 1.377804 1.324334 14 1 0 -2.825509 1.506863 -0.311243 15 6 0 2.332399 1.193091 -0.467869 16 1 0 2.408726 1.916167 0.352103 17 1 0 1.766069 1.665563 -1.278696 18 1 0 3.339733 0.986614 -0.841401 19 8 0 1.588984 -1.039186 -1.099501 20 1 0 1.110210 -0.627748 -1.831077 21 8 0 -2.755703 -0.369163 0.549641 22 8 0 -3.162187 -0.916125 -0.585406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094189 0.000000 3 H 1.778252 1.094781 0.000000 4 H 1.772297 1.093956 1.778058 0.000000 5 C 2.169324 1.531466 2.177204 2.166049 0.000000 6 C 2.732368 2.513251 2.782438 3.470848 1.548632 7 H 3.025852 2.709553 2.522681 3.728961 2.162114 8 H 2.444379 2.686644 3.073375 3.680985 2.146164 9 C 4.185421 3.927696 4.231164 4.760540 2.614840 10 H 4.439852 4.262380 4.799436 4.956882 2.861258 11 H 4.787964 4.296188 4.473590 5.027869 2.914346 12 C 5.134065 5.066906 5.222973 6.018414 3.966430 13 H 5.252758 5.163671 5.092451 6.181327 4.269303 14 H 6.143258 6.017859 6.199313 6.913910 4.790566 15 C 3.474261 2.519512 2.784677 2.749793 1.537046 16 H 3.823558 2.822351 2.644076 3.171921 2.186608 17 H 4.329080 3.484169 3.815228 3.736420 2.193797 18 H 3.722210 2.715796 3.068188 2.490026 2.168406 19 O 2.596835 2.351846 3.326229 2.583356 1.442144 20 H 3.512503 3.214196 4.096868 3.457254 1.985734 21 O 5.118343 5.356277 5.630794 6.330236 4.468783 22 O 5.671727 5.946844 6.418376 6.805417 4.935684 6 7 8 9 10 6 C 0.000000 7 H 1.098788 0.000000 8 H 1.095622 1.763555 0.000000 9 C 1.535324 2.157480 2.158674 0.000000 10 H 2.187059 3.080236 2.550451 1.097065 0.000000 11 H 2.181622 2.496454 3.075454 1.097316 1.763426 12 C 2.557915 2.804303 2.763022 1.524269 2.126787 13 H 2.776772 2.581622 3.013966 2.188208 3.060881 14 H 3.512319 3.781893 3.792358 2.184332 2.494980 15 C 2.564581 2.830193 3.484137 3.114661 3.424674 16 H 2.805993 2.631640 3.796919 3.413668 4.004269 17 H 2.863920 3.269640 3.838388 2.834329 2.983925 18 H 3.506823 3.798417 4.297561 4.133184 4.291365 19 O 2.453558 3.382017 2.648287 3.091159 2.791929 20 H 2.690003 3.690101 3.016632 2.808373 2.252601 21 O 3.063259 3.462204 2.701048 2.475422 2.682689 22 O 3.777602 4.438369 3.387815 2.977381 2.663956 11 12 13 14 15 11 H 0.000000 12 C 2.118255 0.000000 13 H 2.557459 1.094428 0.000000 14 H 2.431077 1.093041 1.792318 0.000000 15 C 2.834345 4.547692 4.788254 5.169816 0.000000 16 H 2.979405 4.651497 4.647514 5.291954 1.095910 17 H 2.316648 4.282455 4.672866 4.695076 1.096084 18 H 3.871763 5.601079 5.871730 6.209826 1.094020 19 O 3.549135 4.453439 5.035339 5.156691 2.436121 20 H 3.167954 4.201103 4.930490 4.728250 2.582157 21 O 3.386712 1.464318 2.019112 2.065301 5.418925 22 O 3.874850 2.305086 3.166870 2.461582 5.886687 16 17 18 19 20 16 H 0.000000 17 H 1.770682 0.000000 18 H 1.776315 1.768790 0.000000 19 O 3.393117 2.716457 2.689908 0.000000 20 H 3.594986 2.448377 2.925132 0.966286 0.000000 21 O 5.650936 5.284822 6.397458 4.695200 4.547523 22 O 6.319484 5.606556 6.779448 4.780488 4.459623 21 22 21 O 0.000000 22 O 1.323906 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.104790 -1.765071 1.339882 2 6 0 2.559871 -0.819080 1.031253 3 1 0 2.703408 -0.193670 1.918273 4 1 0 3.538981 -1.037580 0.594972 5 6 0 1.672046 -0.112719 0.002560 6 6 0 0.267394 0.121403 0.611166 7 1 0 0.383116 0.716118 1.527822 8 1 0 -0.123862 -0.856749 0.912040 9 6 0 -0.754508 0.812465 -0.302820 10 1 0 -0.871807 0.271080 -1.249760 11 1 0 -0.428212 1.829573 -0.554064 12 6 0 -2.138942 0.939311 0.322200 13 1 0 -2.103958 1.377804 1.324334 14 1 0 -2.825509 1.506863 -0.311243 15 6 0 2.332399 1.193091 -0.467869 16 1 0 2.408726 1.916167 0.352103 17 1 0 1.766069 1.665563 -1.278696 18 1 0 3.339733 0.986614 -0.841401 19 8 0 1.588984 -1.039186 -1.099501 20 1 0 1.110210 -0.627748 -1.831077 21 8 0 -2.755703 -0.369163 0.549641 22 8 0 -3.162187 -0.916125 -0.585406 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0066226 0.7319394 0.7031118 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.6509794353 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.6364250960 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.043569637 A.U. after 19 cycles NFock= 19 Conv=0.34D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37459 -19.32675 -19.25232 -10.35968 -10.35453 Alpha occ. eigenvalues -- -10.30769 -10.29315 -10.28402 -10.27582 -1.29436 Alpha occ. eigenvalues -- -1.12354 -0.98913 -0.91030 -0.86714 -0.79660 Alpha occ. eigenvalues -- -0.78546 -0.71155 -0.66597 -0.61972 -0.60730 Alpha occ. eigenvalues -- -0.59302 -0.58102 -0.55269 -0.53532 -0.53313 Alpha occ. eigenvalues -- -0.50243 -0.49107 -0.47799 -0.46888 -0.45566 Alpha occ. eigenvalues -- -0.44874 -0.43556 -0.43057 -0.40360 -0.37430 Alpha occ. eigenvalues -- -0.37120 -0.36105 Alpha virt. eigenvalues -- 0.02478 0.03361 0.03409 0.04289 0.05022 Alpha virt. eigenvalues -- 0.05258 0.05687 0.05992 0.06427 0.07456 Alpha virt. eigenvalues -- 0.07939 0.08280 0.08570 0.10074 0.10639 Alpha virt. eigenvalues -- 0.10758 0.11446 0.11551 0.11937 0.12595 Alpha virt. eigenvalues -- 0.12646 0.13165 0.13327 0.13972 0.14097 Alpha virt. eigenvalues -- 0.14317 0.15056 0.15325 0.15752 0.16262 Alpha virt. eigenvalues -- 0.16815 0.17554 0.17911 0.18466 0.18851 Alpha virt. eigenvalues -- 0.19283 0.20431 0.20575 0.20863 0.21525 Alpha virt. eigenvalues -- 0.22051 0.22245 0.22798 0.23292 0.23716 Alpha virt. eigenvalues -- 0.23959 0.24518 0.24880 0.25335 0.25664 Alpha virt. eigenvalues -- 0.26287 0.26948 0.27260 0.27786 0.28190 Alpha virt. eigenvalues -- 0.28873 0.28969 0.29487 0.29987 0.30351 Alpha virt. eigenvalues -- 0.30924 0.31390 0.31969 0.32208 0.33211 Alpha virt. eigenvalues -- 0.33765 0.34476 0.34852 0.34927 0.35421 Alpha virt. eigenvalues -- 0.35958 0.36146 0.36783 0.37218 0.37308 Alpha virt. eigenvalues -- 0.37671 0.38651 0.39026 0.39223 0.39721 Alpha virt. eigenvalues -- 0.40398 0.40781 0.40924 0.41342 0.41512 Alpha virt. eigenvalues -- 0.41792 0.42319 0.42669 0.42985 0.43554 Alpha virt. eigenvalues -- 0.44185 0.44599 0.44700 0.45189 0.45774 Alpha virt. eigenvalues -- 0.46414 0.47207 0.47495 0.48024 0.48402 Alpha virt. eigenvalues -- 0.48924 0.49409 0.50085 0.50397 0.50822 Alpha virt. eigenvalues -- 0.51692 0.52318 0.52912 0.52982 0.53341 Alpha virt. eigenvalues -- 0.53803 0.54337 0.54814 0.54986 0.55654 Alpha virt. eigenvalues -- 0.56121 0.57138 0.57836 0.58019 0.58175 Alpha virt. eigenvalues -- 0.58348 0.59195 0.59930 0.60804 0.61132 Alpha virt. eigenvalues -- 0.61751 0.62578 0.62916 0.63128 0.63977 Alpha virt. eigenvalues -- 0.64364 0.66205 0.66725 0.67523 0.68287 Alpha virt. eigenvalues -- 0.68644 0.68769 0.70328 0.71154 0.71467 Alpha virt. eigenvalues -- 0.72106 0.72954 0.73628 0.73810 0.74654 Alpha virt. eigenvalues -- 0.74988 0.75421 0.76572 0.76668 0.77612 Alpha virt. eigenvalues -- 0.78256 0.79270 0.79461 0.79668 0.80389 Alpha virt. eigenvalues -- 0.80927 0.81465 0.82010 0.82665 0.82976 Alpha virt. eigenvalues -- 0.83937 0.84273 0.84866 0.85571 0.86222 Alpha virt. eigenvalues -- 0.86300 0.86836 0.87856 0.88438 0.88845 Alpha virt. eigenvalues -- 0.89232 0.89889 0.90226 0.91107 0.91697 Alpha virt. eigenvalues -- 0.92281 0.92752 0.93318 0.93735 0.94820 Alpha virt. eigenvalues -- 0.95351 0.95981 0.96574 0.97187 0.97455 Alpha virt. eigenvalues -- 0.98089 0.98315 0.98624 0.99272 1.00686 Alpha virt. eigenvalues -- 1.00847 1.02000 1.02778 1.02986 1.03475 Alpha virt. eigenvalues -- 1.03696 1.04776 1.05233 1.05877 1.06075 Alpha virt. eigenvalues -- 1.07400 1.08086 1.08893 1.09602 1.09672 Alpha virt. eigenvalues -- 1.09930 1.10659 1.11845 1.12349 1.12840 Alpha virt. eigenvalues -- 1.13488 1.13978 1.14245 1.14805 1.15825 Alpha virt. eigenvalues -- 1.16993 1.17312 1.18084 1.18559 1.19170 Alpha virt. eigenvalues -- 1.19786 1.20009 1.21257 1.22128 1.22662 Alpha virt. eigenvalues -- 1.23421 1.23831 1.24184 1.25424 1.26089 Alpha virt. eigenvalues -- 1.27009 1.27800 1.28334 1.30011 1.30411 Alpha virt. eigenvalues -- 1.31444 1.32518 1.32711 1.33339 1.34268 Alpha virt. eigenvalues -- 1.34499 1.35354 1.36251 1.37318 1.38005 Alpha virt. eigenvalues -- 1.38746 1.39510 1.39757 1.40513 1.41039 Alpha virt. eigenvalues -- 1.42511 1.43967 1.44211 1.45468 1.45733 Alpha virt. eigenvalues -- 1.46096 1.47052 1.48252 1.48794 1.49061 Alpha virt. eigenvalues -- 1.49636 1.50545 1.50692 1.52072 1.52619 Alpha virt. eigenvalues -- 1.53655 1.54357 1.54787 1.55112 1.55596 Alpha virt. eigenvalues -- 1.56278 1.56885 1.57864 1.57989 1.58706 Alpha virt. eigenvalues -- 1.59393 1.59453 1.60356 1.61097 1.61633 Alpha virt. eigenvalues -- 1.63045 1.63363 1.63638 1.63806 1.64528 Alpha virt. eigenvalues -- 1.65507 1.65868 1.67136 1.67489 1.68492 Alpha virt. eigenvalues -- 1.69223 1.70323 1.71264 1.71393 1.71828 Alpha virt. eigenvalues -- 1.73134 1.73873 1.74559 1.74918 1.75475 Alpha virt. eigenvalues -- 1.76395 1.77807 1.78385 1.78638 1.79599 Alpha virt. eigenvalues -- 1.80025 1.80723 1.81313 1.82504 1.83079 Alpha virt. eigenvalues -- 1.84467 1.84559 1.86297 1.86752 1.87762 Alpha virt. eigenvalues -- 1.88733 1.89633 1.90314 1.91490 1.92017 Alpha virt. eigenvalues -- 1.92719 1.93404 1.94184 1.94683 1.96374 Alpha virt. eigenvalues -- 1.96983 1.97086 1.98633 1.99315 2.00350 Alpha virt. eigenvalues -- 2.01043 2.02363 2.03560 2.03950 2.04739 Alpha virt. eigenvalues -- 2.05321 2.05571 2.06695 2.08213 2.08988 Alpha virt. eigenvalues -- 2.09445 2.10944 2.12151 2.12532 2.13872 Alpha virt. eigenvalues -- 2.14337 2.14965 2.16504 2.17322 2.17565 Alpha virt. eigenvalues -- 2.17855 2.18748 2.19433 2.20668 2.21331 Alpha virt. eigenvalues -- 2.23339 2.23712 2.24574 2.26136 2.27619 Alpha virt. eigenvalues -- 2.28257 2.29555 2.30351 2.32074 2.33297 Alpha virt. eigenvalues -- 2.34777 2.34922 2.36304 2.36887 2.38295 Alpha virt. eigenvalues -- 2.40041 2.41496 2.42062 2.43907 2.45203 Alpha virt. eigenvalues -- 2.45807 2.47214 2.48948 2.49270 2.52153 Alpha virt. eigenvalues -- 2.53387 2.53516 2.54750 2.59510 2.61783 Alpha virt. eigenvalues -- 2.62493 2.63817 2.64348 2.65878 2.68130 Alpha virt. eigenvalues -- 2.68793 2.70946 2.73276 2.74253 2.76488 Alpha virt. eigenvalues -- 2.79066 2.80643 2.83898 2.88116 2.88606 Alpha virt. eigenvalues -- 2.89728 2.91606 2.92724 2.93354 2.94901 Alpha virt. eigenvalues -- 2.98111 2.99848 3.01754 3.02100 3.03362 Alpha virt. eigenvalues -- 3.06069 3.08612 3.11870 3.12975 3.17647 Alpha virt. eigenvalues -- 3.18865 3.21547 3.25943 3.26481 3.26916 Alpha virt. eigenvalues -- 3.29651 3.31284 3.32489 3.33597 3.35471 Alpha virt. eigenvalues -- 3.36786 3.37738 3.38835 3.39409 3.40324 Alpha virt. eigenvalues -- 3.42529 3.44625 3.45252 3.46092 3.46809 Alpha virt. eigenvalues -- 3.48304 3.49547 3.49997 3.52181 3.53115 Alpha virt. eigenvalues -- 3.53765 3.55548 3.56406 3.57200 3.57286 Alpha virt. eigenvalues -- 3.58469 3.59328 3.60751 3.61577 3.62171 Alpha virt. eigenvalues -- 3.64146 3.64830 3.66213 3.67102 3.67634 Alpha virt. eigenvalues -- 3.68859 3.70215 3.70622 3.71228 3.73104 Alpha virt. eigenvalues -- 3.73631 3.75136 3.75882 3.76545 3.78652 Alpha virt. eigenvalues -- 3.79942 3.80275 3.80902 3.81923 3.82370 Alpha virt. eigenvalues -- 3.83524 3.85308 3.87348 3.88465 3.89530 Alpha virt. eigenvalues -- 3.89570 3.90545 3.91706 3.93827 3.94568 Alpha virt. eigenvalues -- 3.96750 3.96898 3.97728 3.98871 4.01845 Alpha virt. eigenvalues -- 4.04466 4.04522 4.05334 4.06300 4.06560 Alpha virt. eigenvalues -- 4.07214 4.08651 4.08905 4.10424 4.11557 Alpha virt. eigenvalues -- 4.14017 4.14262 4.15007 4.16685 4.17766 Alpha virt. eigenvalues -- 4.18541 4.20157 4.21193 4.23837 4.24668 Alpha virt. eigenvalues -- 4.25600 4.28665 4.29163 4.30536 4.31752 Alpha virt. eigenvalues -- 4.33301 4.33385 4.35352 4.37769 4.39016 Alpha virt. eigenvalues -- 4.40846 4.41809 4.42865 4.43873 4.44432 Alpha virt. eigenvalues -- 4.45090 4.46410 4.49086 4.49354 4.51096 Alpha virt. eigenvalues -- 4.52217 4.53809 4.55492 4.56461 4.57918 Alpha virt. eigenvalues -- 4.58316 4.60373 4.61949 4.62811 4.63442 Alpha virt. eigenvalues -- 4.64620 4.66909 4.69422 4.70736 4.71635 Alpha virt. eigenvalues -- 4.72440 4.73460 4.74293 4.75948 4.77761 Alpha virt. eigenvalues -- 4.79923 4.81991 4.82727 4.85457 4.86877 Alpha virt. eigenvalues -- 4.88544 4.89527 4.90560 4.90942 4.92911 Alpha virt. eigenvalues -- 4.97763 4.99092 5.00108 5.01235 5.02888 Alpha virt. eigenvalues -- 5.03533 5.05212 5.06269 5.07640 5.08833 Alpha virt. eigenvalues -- 5.09898 5.10690 5.12310 5.13196 5.14284 Alpha virt. eigenvalues -- 5.16142 5.16344 5.18515 5.19240 5.21075 Alpha virt. eigenvalues -- 5.22202 5.22752 5.26168 5.27464 5.27847 Alpha virt. eigenvalues -- 5.29793 5.31022 5.32506 5.34960 5.35633 Alpha virt. eigenvalues -- 5.37753 5.38619 5.39947 5.41755 5.42679 Alpha virt. eigenvalues -- 5.43582 5.46449 5.49674 5.50475 5.52144 Alpha virt. eigenvalues -- 5.55556 5.56777 5.57585 5.58721 5.61710 Alpha virt. eigenvalues -- 5.63922 5.66268 5.69404 5.71064 5.77768 Alpha virt. eigenvalues -- 5.77882 5.81571 5.83098 5.85268 5.86135 Alpha virt. eigenvalues -- 5.87474 5.90286 5.91843 5.93641 5.95397 Alpha virt. eigenvalues -- 5.96097 5.98490 6.02084 6.03830 6.07315 Alpha virt. eigenvalues -- 6.12122 6.15757 6.16097 6.19768 6.24215 Alpha virt. eigenvalues -- 6.25103 6.31137 6.38306 6.40727 6.45859 Alpha virt. eigenvalues -- 6.48092 6.52286 6.57290 6.57349 6.58594 Alpha virt. eigenvalues -- 6.60698 6.62742 6.64192 6.66392 6.66866 Alpha virt. eigenvalues -- 6.69514 6.73673 6.74813 6.77009 6.78087 Alpha virt. eigenvalues -- 6.81283 6.85524 6.90635 6.94685 7.05067 Alpha virt. eigenvalues -- 7.06595 7.08031 7.12048 7.15824 7.17867 Alpha virt. eigenvalues -- 7.21847 7.25929 7.29819 7.34415 7.40962 Alpha virt. eigenvalues -- 7.53480 7.64949 7.73611 7.87179 7.94784 Alpha virt. eigenvalues -- 8.21857 8.29671 13.03862 14.58722 16.46059 Alpha virt. eigenvalues -- 17.12763 17.36845 17.54948 17.98839 18.12145 Alpha virt. eigenvalues -- 19.23631 Beta occ. eigenvalues -- -19.36596 -19.30968 -19.25232 -10.36002 -10.35453 Beta occ. eigenvalues -- -10.30743 -10.29315 -10.28402 -10.27582 -1.26588 Beta occ. eigenvalues -- -1.12353 -0.95954 -0.90574 -0.86098 -0.79649 Beta occ. eigenvalues -- -0.78040 -0.70605 -0.66544 -0.60362 -0.60271 Beta occ. eigenvalues -- -0.58258 -0.56024 -0.54163 -0.53399 -0.52294 Beta occ. eigenvalues -- -0.49697 -0.47872 -0.46974 -0.45670 -0.45349 Beta occ. eigenvalues -- -0.44459 -0.43487 -0.42824 -0.40183 -0.36274 Beta occ. eigenvalues -- -0.35376 Beta virt. eigenvalues -- -0.03746 0.02517 0.03373 0.03434 0.04314 Beta virt. eigenvalues -- 0.05069 0.05262 0.05717 0.06020 0.06440 Beta virt. eigenvalues -- 0.07475 0.07953 0.08300 0.08603 0.10129 Beta virt. eigenvalues -- 0.10665 0.10879 0.11475 0.11588 0.11972 Beta virt. eigenvalues -- 0.12618 0.12662 0.13172 0.13343 0.14032 Beta virt. eigenvalues -- 0.14151 0.14332 0.15365 0.15472 0.15789 Beta virt. eigenvalues -- 0.16288 0.16868 0.17594 0.18001 0.18558 Beta virt. eigenvalues -- 0.19033 0.19402 0.20599 0.20612 0.20903 Beta virt. eigenvalues -- 0.21728 0.22154 0.22383 0.22980 0.23431 Beta virt. eigenvalues -- 0.23779 0.24048 0.24578 0.24943 0.25471 Beta virt. eigenvalues -- 0.25971 0.26323 0.27038 0.27274 0.28100 Beta virt. eigenvalues -- 0.28221 0.28921 0.29068 0.29549 0.30047 Beta virt. eigenvalues -- 0.30375 0.30999 0.31393 0.32020 0.32305 Beta virt. eigenvalues -- 0.33228 0.33817 0.34493 0.34889 0.34964 Beta virt. eigenvalues -- 0.35445 0.35983 0.36174 0.36808 0.37235 Beta virt. eigenvalues -- 0.37344 0.37677 0.38663 0.39040 0.39242 Beta virt. eigenvalues -- 0.39746 0.40425 0.40813 0.41009 0.41358 Beta virt. eigenvalues -- 0.41544 0.41814 0.42354 0.42685 0.42999 Beta virt. eigenvalues -- 0.43563 0.44207 0.44649 0.44723 0.45260 Beta virt. eigenvalues -- 0.45796 0.46449 0.47236 0.47515 0.48081 Beta virt. eigenvalues -- 0.48457 0.48940 0.49431 0.50115 0.50434 Beta virt. eigenvalues -- 0.50848 0.51701 0.52331 0.52938 0.53015 Beta virt. eigenvalues -- 0.53367 0.53812 0.54375 0.54833 0.55082 Beta virt. eigenvalues -- 0.55663 0.56174 0.57171 0.57876 0.58086 Beta virt. eigenvalues -- 0.58215 0.58357 0.59260 0.59970 0.60832 Beta virt. eigenvalues -- 0.61160 0.61789 0.62626 0.62949 0.63156 Beta virt. eigenvalues -- 0.64003 0.64451 0.66244 0.66787 0.67559 Beta virt. eigenvalues -- 0.68346 0.68666 0.68898 0.70398 0.71192 Beta virt. eigenvalues -- 0.71508 0.72140 0.72997 0.73652 0.73822 Beta virt. eigenvalues -- 0.74731 0.75173 0.75533 0.76652 0.76727 Beta virt. eigenvalues -- 0.77660 0.78425 0.79308 0.79622 0.79888 Beta virt. eigenvalues -- 0.80452 0.81048 0.81512 0.82108 0.82815 Beta virt. eigenvalues -- 0.83054 0.83983 0.84344 0.84925 0.85637 Beta virt. eigenvalues -- 0.86319 0.86382 0.86894 0.87995 0.88485 Beta virt. eigenvalues -- 0.88902 0.89252 0.89922 0.90320 0.91161 Beta virt. eigenvalues -- 0.91945 0.92375 0.92904 0.93349 0.93854 Beta virt. eigenvalues -- 0.94873 0.95393 0.96032 0.96626 0.97246 Beta virt. eigenvalues -- 0.97499 0.98193 0.98567 0.98781 0.99377 Beta virt. eigenvalues -- 1.00807 1.00925 1.02070 1.02891 1.03113 Beta virt. eigenvalues -- 1.03495 1.03842 1.04805 1.05284 1.05923 Beta virt. eigenvalues -- 1.06133 1.07548 1.08131 1.08904 1.09662 Beta virt. eigenvalues -- 1.09719 1.09975 1.10693 1.11874 1.12423 Beta virt. eigenvalues -- 1.12891 1.13523 1.14036 1.14263 1.14870 Beta virt. eigenvalues -- 1.15832 1.17016 1.17330 1.18180 1.18585 Beta virt. eigenvalues -- 1.19204 1.19808 1.20081 1.21283 1.22183 Beta virt. eigenvalues -- 1.22748 1.23432 1.23968 1.24217 1.25457 Beta virt. eigenvalues -- 1.26194 1.27044 1.27836 1.28450 1.30042 Beta virt. eigenvalues -- 1.30456 1.31491 1.32569 1.32748 1.33408 Beta virt. eigenvalues -- 1.34313 1.34561 1.35446 1.36336 1.37349 Beta virt. eigenvalues -- 1.38065 1.38767 1.39541 1.39776 1.40580 Beta virt. eigenvalues -- 1.41103 1.42580 1.43978 1.44336 1.45497 Beta virt. eigenvalues -- 1.45807 1.46124 1.47183 1.48342 1.48891 Beta virt. eigenvalues -- 1.49150 1.49718 1.50605 1.50728 1.52156 Beta virt. eigenvalues -- 1.52704 1.53720 1.54400 1.54848 1.55176 Beta virt. eigenvalues -- 1.55682 1.56310 1.56920 1.58012 1.58065 Beta virt. eigenvalues -- 1.58768 1.59440 1.59541 1.60419 1.61113 Beta virt. eigenvalues -- 1.61653 1.63084 1.63403 1.63670 1.63824 Beta virt. eigenvalues -- 1.64576 1.65528 1.65896 1.67227 1.67527 Beta virt. eigenvalues -- 1.68548 1.69292 1.70394 1.71288 1.71434 Beta virt. eigenvalues -- 1.71874 1.73194 1.73966 1.74600 1.74942 Beta virt. eigenvalues -- 1.75557 1.76547 1.77832 1.78423 1.78684 Beta virt. eigenvalues -- 1.79670 1.80097 1.80776 1.81363 1.82752 Beta virt. eigenvalues -- 1.83282 1.84502 1.84576 1.86383 1.86830 Beta virt. eigenvalues -- 1.87866 1.88765 1.89705 1.90360 1.91568 Beta virt. eigenvalues -- 1.92067 1.92882 1.93604 1.94313 1.94748 Beta virt. eigenvalues -- 1.96578 1.97154 1.97340 1.98707 1.99351 Beta virt. eigenvalues -- 2.00855 2.01161 2.02676 2.03729 2.04187 Beta virt. eigenvalues -- 2.04899 2.05543 2.05723 2.06765 2.08318 Beta virt. eigenvalues -- 2.09247 2.09669 2.11081 2.12534 2.12711 Beta virt. eigenvalues -- 2.14465 2.14857 2.15109 2.16911 2.17709 Beta virt. eigenvalues -- 2.17893 2.17957 2.18934 2.19754 2.21103 Beta virt. eigenvalues -- 2.21828 2.23599 2.23909 2.25545 2.26352 Beta virt. eigenvalues -- 2.27864 2.28664 2.29916 2.30609 2.32234 Beta virt. eigenvalues -- 2.33436 2.34992 2.35095 2.36543 2.37113 Beta virt. eigenvalues -- 2.38519 2.40428 2.41723 2.42321 2.44021 Beta virt. eigenvalues -- 2.45712 2.46078 2.47521 2.49124 2.49390 Beta virt. eigenvalues -- 2.52259 2.53638 2.53939 2.55012 2.59593 Beta virt. eigenvalues -- 2.62024 2.62793 2.63954 2.64518 2.66342 Beta virt. eigenvalues -- 2.68208 2.68993 2.71065 2.73550 2.74357 Beta virt. eigenvalues -- 2.76833 2.79263 2.80962 2.84065 2.88275 Beta virt. eigenvalues -- 2.88887 2.90141 2.91693 2.92876 2.93847 Beta virt. eigenvalues -- 2.95331 2.98489 2.99953 3.01881 3.02362 Beta virt. eigenvalues -- 3.03419 3.06094 3.08656 3.11960 3.13398 Beta virt. eigenvalues -- 3.18235 3.18897 3.22334 3.26092 3.26707 Beta virt. eigenvalues -- 3.27014 3.29933 3.31504 3.32763 3.33725 Beta virt. eigenvalues -- 3.35605 3.36899 3.37856 3.38899 3.39495 Beta virt. eigenvalues -- 3.40446 3.42760 3.44689 3.45306 3.46250 Beta virt. eigenvalues -- 3.46932 3.48361 3.49576 3.50065 3.52202 Beta virt. eigenvalues -- 3.53155 3.53788 3.55594 3.56457 3.57217 Beta virt. eigenvalues -- 3.57302 3.58506 3.59412 3.60788 3.61638 Beta virt. eigenvalues -- 3.62199 3.64157 3.64872 3.66263 3.67123 Beta virt. eigenvalues -- 3.67697 3.68882 3.70251 3.70642 3.71248 Beta virt. eigenvalues -- 3.73156 3.73682 3.75176 3.75898 3.76570 Beta virt. eigenvalues -- 3.78712 3.79968 3.80306 3.80933 3.81994 Beta virt. eigenvalues -- 3.82478 3.83574 3.85337 3.87377 3.88493 Beta virt. eigenvalues -- 3.89559 3.89634 3.90594 3.91745 3.93866 Beta virt. eigenvalues -- 3.94694 3.96864 3.97022 3.97750 3.98915 Beta virt. eigenvalues -- 4.02018 4.04547 4.04717 4.05356 4.06466 Beta virt. eigenvalues -- 4.06636 4.07273 4.08759 4.09112 4.10513 Beta virt. eigenvalues -- 4.11605 4.14109 4.14359 4.15085 4.16906 Beta virt. eigenvalues -- 4.17912 4.18745 4.20455 4.21452 4.24008 Beta virt. eigenvalues -- 4.24732 4.25642 4.28788 4.29438 4.30630 Beta virt. eigenvalues -- 4.31870 4.33505 4.33578 4.35441 4.38897 Beta virt. eigenvalues -- 4.39358 4.40975 4.42092 4.43045 4.43973 Beta virt. eigenvalues -- 4.44773 4.45295 4.46588 4.49397 4.49489 Beta virt. eigenvalues -- 4.51614 4.52596 4.53900 4.55584 4.56559 Beta virt. eigenvalues -- 4.58045 4.58528 4.60483 4.62012 4.63137 Beta virt. eigenvalues -- 4.63915 4.64758 4.67493 4.69612 4.71033 Beta virt. eigenvalues -- 4.71728 4.72490 4.73535 4.74429 4.76184 Beta virt. eigenvalues -- 4.77861 4.80309 4.82142 4.82753 4.85484 Beta virt. eigenvalues -- 4.86915 4.88637 4.89561 4.90642 4.91106 Beta virt. eigenvalues -- 4.92970 4.97890 4.99210 5.00164 5.01403 Beta virt. eigenvalues -- 5.02945 5.03590 5.05245 5.06298 5.07658 Beta virt. eigenvalues -- 5.08887 5.09943 5.10747 5.12359 5.13224 Beta virt. eigenvalues -- 5.14347 5.16209 5.16358 5.18537 5.19284 Beta virt. eigenvalues -- 5.21158 5.22234 5.22817 5.26221 5.27569 Beta virt. eigenvalues -- 5.27871 5.29808 5.31048 5.32540 5.35000 Beta virt. eigenvalues -- 5.35672 5.37780 5.38652 5.39969 5.41802 Beta virt. eigenvalues -- 5.42721 5.43599 5.46485 5.49696 5.50551 Beta virt. eigenvalues -- 5.52185 5.55569 5.56818 5.57625 5.58753 Beta virt. eigenvalues -- 5.61843 5.64146 5.66579 5.69507 5.71191 Beta virt. eigenvalues -- 5.77867 5.78025 5.81670 5.83647 5.85606 Beta virt. eigenvalues -- 5.86399 5.87735 5.90401 5.93095 5.94315 Beta virt. eigenvalues -- 5.95457 5.96525 5.98588 6.02544 6.04306 Beta virt. eigenvalues -- 6.07526 6.12241 6.16280 6.16994 6.22955 Beta virt. eigenvalues -- 6.26145 6.28779 6.32445 6.38586 6.42705 Beta virt. eigenvalues -- 6.47969 6.48889 6.53243 6.57419 6.58602 Beta virt. eigenvalues -- 6.59419 6.60817 6.63027 6.65555 6.67010 Beta virt. eigenvalues -- 6.68165 6.69662 6.75560 6.77346 6.80055 Beta virt. eigenvalues -- 6.81646 6.82312 6.87047 6.94538 6.97423 Beta virt. eigenvalues -- 7.05147 7.06808 7.11914 7.13976 7.15903 Beta virt. eigenvalues -- 7.18886 7.24737 7.25968 7.31321 7.34444 Beta virt. eigenvalues -- 7.44065 7.53491 7.64965 7.74617 7.88461 Beta virt. eigenvalues -- 7.94798 8.22858 8.29675 13.06840 14.60093 Beta virt. eigenvalues -- 16.46064 17.12762 17.36855 17.54948 17.98839 Beta virt. eigenvalues -- 18.12150 19.23634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398844 0.468860 0.020403 -0.011013 -0.047175 -0.040527 2 C 0.468860 7.009369 0.427429 0.441454 -0.674635 -0.016138 3 H 0.020403 0.427429 0.374196 -0.016143 -0.091970 0.012995 4 H -0.011013 0.441454 -0.016143 0.407886 -0.037402 -0.004908 5 C -0.047175 -0.674635 -0.091970 -0.037402 6.197341 -0.379538 6 C -0.040527 -0.016138 0.012995 -0.004908 -0.379538 6.427232 7 H -0.003761 0.026810 -0.012040 0.005938 -0.028325 0.223132 8 H -0.043526 -0.128076 -0.010744 -0.003590 -0.087063 0.455222 9 C 0.008296 -0.007808 -0.000651 0.002059 0.055751 -0.037847 10 H 0.003023 0.016947 0.001216 -0.000464 -0.056375 -0.003437 11 H 0.000837 -0.005052 0.001224 -0.000874 0.028364 -0.036238 12 C 0.001390 -0.003776 0.000944 0.000235 -0.086765 0.041367 13 H -0.000444 -0.001524 0.000058 0.000058 0.000493 -0.021255 14 H -0.000007 0.001546 0.000158 0.000116 -0.000276 0.005949 15 C 0.006052 -0.079007 -0.005196 -0.034522 -0.212365 -0.121297 16 H -0.003535 -0.035286 0.000602 -0.002905 0.025576 0.008292 17 H 0.001694 0.017722 -0.001942 0.000352 -0.051851 -0.067519 18 H -0.000125 -0.030804 0.002136 -0.015369 -0.103243 0.017458 19 O 0.013321 0.021918 0.005908 0.009201 -0.725668 0.287622 20 H -0.006250 -0.053921 -0.002413 -0.001481 0.087100 -0.022554 21 O -0.000374 -0.001948 -0.000016 -0.000126 -0.005994 0.016805 22 O 0.000432 0.000127 0.000041 -0.000054 -0.006306 0.001328 7 8 9 10 11 12 1 H -0.003761 -0.043526 0.008296 0.003023 0.000837 0.001390 2 C 0.026810 -0.128076 -0.007808 0.016947 -0.005052 -0.003776 3 H -0.012040 -0.010744 -0.000651 0.001216 0.001224 0.000944 4 H 0.005938 -0.003590 0.002059 -0.000464 -0.000874 0.000235 5 C -0.028325 -0.087063 0.055751 -0.056375 0.028364 -0.086765 6 C 0.223132 0.455222 -0.037847 -0.003437 -0.036238 0.041367 7 H 0.718147 -0.085081 -0.054076 0.017068 -0.082696 0.021325 8 H -0.085081 0.679538 -0.118728 -0.046810 0.018220 -0.007268 9 C -0.054076 -0.118728 5.961682 0.370236 0.456893 -0.213653 10 H 0.017068 -0.046810 0.370236 0.502907 -0.084835 0.051809 11 H -0.082696 0.018220 0.456893 -0.084835 0.626430 -0.123967 12 C 0.021325 -0.007268 -0.213653 0.051809 -0.123967 6.013285 13 H -0.014278 0.001212 -0.028341 -0.004087 0.001732 0.360860 14 H 0.004553 0.008582 -0.027075 -0.008781 -0.009620 0.350283 15 C -0.007713 0.030544 -0.007220 -0.005227 -0.000995 -0.012454 16 H -0.017186 0.009387 -0.004810 -0.001311 0.005363 -0.000678 17 H 0.012304 -0.002997 0.022300 0.000177 -0.027009 -0.004540 18 H -0.003063 0.003589 0.000226 0.000516 0.007992 -0.000182 19 O 0.008810 -0.025948 -0.001917 0.017818 -0.002877 0.007866 20 H -0.005884 0.024591 -0.003839 -0.020292 0.001810 -0.000699 21 O -0.011777 -0.036108 0.032292 -0.001223 0.000130 -0.062883 22 O -0.006318 0.002809 0.007817 -0.020284 0.020454 -0.061164 13 14 15 16 17 18 1 H -0.000444 -0.000007 0.006052 -0.003535 0.001694 -0.000125 2 C -0.001524 0.001546 -0.079007 -0.035286 0.017722 -0.030804 3 H 0.000058 0.000158 -0.005196 0.000602 -0.001942 0.002136 4 H 0.000058 0.000116 -0.034522 -0.002905 0.000352 -0.015369 5 C 0.000493 -0.000276 -0.212365 0.025576 -0.051851 -0.103243 6 C -0.021255 0.005949 -0.121297 0.008292 -0.067519 0.017458 7 H -0.014278 0.004553 -0.007713 -0.017186 0.012304 -0.003063 8 H 0.001212 0.008582 0.030544 0.009387 -0.002997 0.003589 9 C -0.028341 -0.027075 -0.007220 -0.004810 0.022300 0.000226 10 H -0.004087 -0.008781 -0.005227 -0.001311 0.000177 0.000516 11 H 0.001732 -0.009620 -0.000995 0.005363 -0.027009 0.007992 12 C 0.360860 0.350283 -0.012454 -0.000678 -0.004540 -0.000182 13 H 0.441062 -0.064607 0.001543 -0.000042 0.001177 -0.000236 14 H -0.064607 0.465588 -0.000421 -0.000244 -0.000365 -0.000075 15 C 0.001543 -0.000421 6.486850 0.370421 0.406942 0.500736 16 H -0.000042 -0.000244 0.370421 0.364381 -0.011548 0.000180 17 H 0.001177 -0.000365 0.406942 -0.011548 0.388161 -0.014304 18 H -0.000236 -0.000075 0.500736 0.000180 -0.014304 0.436176 19 O -0.000362 0.000804 0.067087 -0.003199 0.006488 -0.002274 20 H 0.000631 -0.000541 0.021056 -0.002523 0.010417 0.004752 21 O 0.083983 -0.072237 -0.000271 0.000077 0.000142 0.000000 22 O 0.000925 0.015787 -0.000989 -0.000016 0.000037 -0.000007 19 20 21 22 1 H 0.013321 -0.006250 -0.000374 0.000432 2 C 0.021918 -0.053921 -0.001948 0.000127 3 H 0.005908 -0.002413 -0.000016 0.000041 4 H 0.009201 -0.001481 -0.000126 -0.000054 5 C -0.725668 0.087100 -0.005994 -0.006306 6 C 0.287622 -0.022554 0.016805 0.001328 7 H 0.008810 -0.005884 -0.011777 -0.006318 8 H -0.025948 0.024591 -0.036108 0.002809 9 C -0.001917 -0.003839 0.032292 0.007817 10 H 0.017818 -0.020292 -0.001223 -0.020284 11 H -0.002877 0.001810 0.000130 0.020454 12 C 0.007866 -0.000699 -0.062883 -0.061164 13 H -0.000362 0.000631 0.083983 0.000925 14 H 0.000804 -0.000541 -0.072237 0.015787 15 C 0.067087 0.021056 -0.000271 -0.000989 16 H -0.003199 -0.002523 0.000077 -0.000016 17 H 0.006488 0.010417 0.000142 0.000037 18 H -0.002274 0.004752 0.000000 -0.000007 19 O 9.112010 0.097983 0.002622 0.000447 20 H 0.097983 0.723943 -0.000558 -0.000224 21 O 0.002622 -0.000558 8.491982 -0.240785 22 O 0.000447 -0.000224 -0.240785 8.619778 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002655 0.000532 -0.000071 -0.001128 0.003368 -0.002747 2 C 0.000532 -0.000478 0.000906 0.000701 0.000650 0.000597 3 H -0.000071 0.000906 -0.001088 0.000227 0.001569 -0.000753 4 H -0.001128 0.000701 0.000227 0.001323 -0.002710 0.001480 5 C 0.003368 0.000650 0.001569 -0.002710 0.004540 -0.007941 6 C -0.002747 0.000597 -0.000753 0.001480 -0.007941 0.016311 7 H -0.002061 -0.002470 -0.000469 0.000327 -0.007883 0.002767 8 H 0.000406 -0.001948 0.000305 -0.000153 -0.001641 0.003382 9 C -0.000107 0.000634 -0.000023 0.000181 0.003815 -0.008942 10 H -0.000419 -0.001329 -0.000058 0.000018 -0.002924 0.007722 11 H 0.000420 0.002447 0.000208 0.000051 0.006188 -0.011998 12 C -0.000095 0.000215 -0.000100 0.000065 0.000803 0.004554 13 H 0.000107 -0.000050 -0.000030 -0.000024 -0.000247 -0.001075 14 H 0.000054 0.000005 -0.000018 -0.000008 -0.000828 -0.000600 15 C 0.000117 -0.000514 -0.000072 -0.000568 0.000819 -0.000947 16 H -0.000239 -0.000113 -0.000308 0.000164 0.000777 -0.000450 17 H 0.000006 0.000243 -0.000011 0.000087 -0.000516 0.000879 18 H 0.000088 -0.000222 -0.000140 -0.000200 0.002183 -0.001558 19 O -0.000714 -0.000055 -0.000094 0.000182 -0.000538 0.001491 20 H 0.000134 -0.000205 0.000041 -0.000069 -0.000323 -0.000163 21 O -0.000502 -0.000746 -0.000041 0.000031 0.000332 -0.002149 22 O 0.000130 0.000927 0.000030 0.000039 0.001253 0.003403 7 8 9 10 11 12 1 H -0.002061 0.000406 -0.000107 -0.000419 0.000420 -0.000095 2 C -0.002470 -0.001948 0.000634 -0.001329 0.002447 0.000215 3 H -0.000469 0.000305 -0.000023 -0.000058 0.000208 -0.000100 4 H 0.000327 -0.000153 0.000181 0.000018 0.000051 0.000065 5 C -0.007883 -0.001641 0.003815 -0.002924 0.006188 0.000803 6 C 0.002767 0.003382 -0.008942 0.007722 -0.011998 0.004554 7 H 0.020781 -0.003262 -0.003432 0.004870 -0.014555 0.002784 8 H -0.003262 -0.001786 0.000923 -0.000221 -0.000031 0.004624 9 C -0.003432 0.000923 0.056520 -0.004307 -0.012358 -0.015255 10 H 0.004870 -0.000221 -0.004307 0.019903 -0.030297 -0.000171 11 H -0.014555 -0.000031 -0.012358 -0.030297 0.077522 -0.010869 12 C 0.002784 0.004624 -0.015255 -0.000171 -0.010869 -0.031361 13 H -0.000639 0.001189 0.000725 -0.000705 0.000122 0.007594 14 H -0.000241 -0.000709 -0.001927 0.003442 -0.003657 0.015277 15 C -0.001263 0.000648 -0.000947 -0.000058 0.001828 0.000029 16 H 0.001043 0.000280 0.001137 0.000270 -0.002025 -0.000095 17 H 0.000718 -0.000010 0.002149 0.000653 -0.003591 0.000174 18 H -0.000653 0.000127 -0.000616 -0.000247 0.000958 0.000022 19 O 0.000883 0.001322 -0.000485 0.000484 -0.001117 -0.000503 20 H 0.000061 -0.000270 0.000516 0.000808 -0.000818 0.000318 21 O 0.003798 -0.000045 0.001361 0.007079 -0.006007 -0.003656 22 O -0.000829 0.000383 0.000944 -0.008122 0.003614 0.007162 13 14 15 16 17 18 1 H 0.000107 0.000054 0.000117 -0.000239 0.000006 0.000088 2 C -0.000050 0.000005 -0.000514 -0.000113 0.000243 -0.000222 3 H -0.000030 -0.000018 -0.000072 -0.000308 -0.000011 -0.000140 4 H -0.000024 -0.000008 -0.000568 0.000164 0.000087 -0.000200 5 C -0.000247 -0.000828 0.000819 0.000777 -0.000516 0.002183 6 C -0.001075 -0.000600 -0.000947 -0.000450 0.000879 -0.001558 7 H -0.000639 -0.000241 -0.001263 0.001043 0.000718 -0.000653 8 H 0.001189 -0.000709 0.000648 0.000280 -0.000010 0.000127 9 C 0.000725 -0.001927 -0.000947 0.001137 0.002149 -0.000616 10 H -0.000705 0.003442 -0.000058 0.000270 0.000653 -0.000247 11 H 0.000122 -0.003657 0.001828 -0.002025 -0.003591 0.000958 12 C 0.007594 0.015277 0.000029 -0.000095 0.000174 0.000022 13 H -0.001500 -0.000701 -0.000175 0.000023 -0.000056 0.000028 14 H -0.000701 -0.002390 -0.000089 -0.000021 -0.000018 0.000007 15 C -0.000175 -0.000089 0.003820 -0.000786 -0.002423 0.001517 16 H 0.000023 -0.000021 -0.000786 0.001089 0.001093 -0.002082 17 H -0.000056 -0.000018 -0.002423 0.001093 0.001331 -0.000754 18 H 0.000028 0.000007 0.001517 -0.002082 -0.000754 0.001845 19 O -0.000045 0.000047 -0.000801 0.000166 0.000198 -0.000550 20 H -0.000043 -0.000069 -0.000006 0.000028 0.000068 0.000203 21 O -0.002246 -0.006526 0.000549 0.000025 0.000014 -0.000003 22 O 0.001399 -0.002660 -0.000052 -0.000008 0.000070 -0.000018 19 20 21 22 1 H -0.000714 0.000134 -0.000502 0.000130 2 C -0.000055 -0.000205 -0.000746 0.000927 3 H -0.000094 0.000041 -0.000041 0.000030 4 H 0.000182 -0.000069 0.000031 0.000039 5 C -0.000538 -0.000323 0.000332 0.001253 6 C 0.001491 -0.000163 -0.002149 0.003403 7 H 0.000883 0.000061 0.003798 -0.000829 8 H 0.001322 -0.000270 -0.000045 0.000383 9 C -0.000485 0.000516 0.001361 0.000944 10 H 0.000484 0.000808 0.007079 -0.008122 11 H -0.001117 -0.000818 -0.006007 0.003614 12 C -0.000503 0.000318 -0.003656 0.007162 13 H -0.000045 -0.000043 -0.002246 0.001399 14 H 0.000047 -0.000069 -0.006526 -0.002660 15 C -0.000801 -0.000006 0.000549 -0.000052 16 H 0.000166 0.000028 0.000025 -0.000008 17 H 0.000198 0.000068 0.000014 0.000070 18 H -0.000550 0.000203 -0.000003 -0.000018 19 O 0.000170 0.000180 0.000162 -0.000331 20 H 0.000180 0.000004 0.000338 -0.000306 21 O 0.000162 0.000338 0.437430 -0.148794 22 O -0.000331 -0.000306 -0.148794 0.856090 Mulliken charges and spin densities: 1 2 1 H 0.233587 -0.000064 2 C -1.394206 -0.000272 3 H 0.293805 0.000009 4 H 0.261552 0.000014 5 C 2.200326 0.000747 6 C -0.746146 0.003265 7 H 0.294112 0.000276 8 H 0.362245 0.003514 9 C -0.411588 0.020504 10 H 0.271409 -0.003608 11 H 0.204715 -0.003962 12 C -0.271333 -0.018484 13 H 0.241443 0.003651 14 H 0.330882 -0.001631 15 C -1.403555 0.000626 16 H 0.299004 -0.000031 17 H 0.314162 0.000305 18 H 0.195921 -0.000065 19 O -0.897660 0.000051 20 H 0.148895 0.000428 21 O -0.193736 0.280402 22 O -0.333834 0.714326 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.605262 -0.000313 5 C 2.200326 0.000747 6 C -0.089789 0.007055 9 C 0.064536 0.012933 12 C 0.300992 -0.016464 15 C -0.594468 0.000836 19 O -0.748764 0.000479 21 O -0.193736 0.280402 22 O -0.333834 0.714326 Electronic spatial extent (au): = 1715.5825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0881 Y= 3.7127 Z= 0.6750 Tot= 3.9273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5342 YY= -57.9322 ZZ= -54.1939 XY= -3.7139 XZ= 0.3855 YZ= -1.2692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9808 YY= 0.6212 ZZ= 4.3596 XY= -3.7139 XZ= 0.3855 YZ= -1.2692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2128 YYY= -1.3705 ZZZ= -9.5971 XYY= -9.5469 XXY= 19.9809 XXZ= 6.4196 XZZ= -4.8712 YZZ= 0.0252 YYZ= 3.1981 XYZ= -3.1675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1647.3065 YYYY= -336.1139 ZZZZ= -239.6472 XXXY= -43.6791 XXXZ= -11.7193 YYYX= 2.1113 YYYZ= -0.0205 ZZZX= -11.0501 ZZZY= 13.4984 XXYY= -332.8906 XXZZ= -317.8486 YYZZ= -97.3141 XXYZ= -5.0239 YYXZ= 3.7025 ZZXY= 4.0086 N-N= 4.836364250960D+02 E-N=-2.047140391336D+03 KE= 4.590189766848D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00010 -0.00004 -0.00003 2 C(13) -0.00001 -0.00668 -0.00238 -0.00223 3 H(1) 0.00000 -0.00452 -0.00161 -0.00151 4 H(1) 0.00000 0.00645 0.00230 0.00215 5 C(13) 0.00009 0.10048 0.03585 0.03352 6 C(13) -0.00007 -0.07355 -0.02624 -0.02453 7 H(1) 0.00008 0.34007 0.12135 0.11344 8 H(1) 0.00003 0.15597 0.05565 0.05203 9 C(13) 0.00534 6.00224 2.14175 2.00213 10 H(1) -0.00021 -0.93831 -0.33481 -0.31299 11 H(1) -0.00036 -1.60767 -0.57366 -0.53626 12 C(13) -0.01055 -11.85497 -4.23015 -3.95439 13 H(1) 0.00018 0.82168 0.29320 0.27408 14 H(1) 0.00315 14.06440 5.01853 4.69138 15 C(13) 0.00011 0.12474 0.04451 0.04161 16 H(1) 0.00000 -0.00651 -0.00232 -0.00217 17 H(1) 0.00001 0.03334 0.01190 0.01112 18 H(1) 0.00001 0.05177 0.01847 0.01727 19 O(17) -0.00001 0.00703 0.00251 0.00234 20 H(1) 0.00000 -0.00895 -0.00319 -0.00299 21 O(17) 0.04027 -24.41319 -8.71123 -8.14336 22 O(17) 0.03831 -23.22303 -8.28655 -7.74637 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001482 -0.000792 -0.000690 2 Atom 0.001498 -0.000821 -0.000677 3 Atom 0.001063 -0.000643 -0.000419 4 Atom 0.000996 -0.000511 -0.000485 5 Atom 0.002728 -0.001331 -0.001398 6 Atom 0.005848 -0.002417 -0.003430 7 Atom 0.002643 -0.001566 -0.001078 8 Atom 0.008420 -0.004888 -0.003532 9 Atom 0.013248 -0.010407 -0.002841 10 Atom 0.006549 -0.003445 -0.003103 11 Atom 0.000729 0.002337 -0.003066 12 Atom -0.003989 0.010689 -0.006699 13 Atom -0.004359 0.008537 -0.004179 14 Atom -0.009941 0.017666 -0.007725 15 Atom 0.001467 -0.000625 -0.000842 16 Atom 0.000953 -0.000302 -0.000652 17 Atom 0.001205 -0.000414 -0.000791 18 Atom 0.000919 -0.000423 -0.000496 19 Atom 0.002448 -0.001353 -0.001096 20 Atom 0.002622 -0.001626 -0.000996 21 Atom 1.096824 -0.288456 -0.808368 22 Atom 2.126864 -0.662810 -1.464055 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000526 0.000713 -0.000146 2 Atom -0.000075 0.000531 -0.000014 3 Atom 0.000134 0.000623 0.000057 4 Atom -0.000086 0.000179 -0.000005 5 Atom 0.000440 0.000157 0.000006 6 Atom 0.002634 0.001580 0.000524 7 Atom 0.002045 0.002311 0.000910 8 Atom -0.001148 0.004080 -0.000246 9 Atom 0.004529 -0.017425 0.001659 10 Atom 0.008340 -0.005841 -0.002100 11 Atom 0.004453 -0.001339 -0.000994 12 Atom 0.012588 -0.000813 0.001825 13 Atom 0.006249 0.003829 0.008466 14 Atom 0.003763 -0.000226 -0.002443 15 Atom 0.000775 -0.000063 -0.000034 16 Atom 0.000800 0.000159 0.000089 17 Atom 0.001071 -0.000496 -0.000268 18 Atom 0.000377 -0.000156 -0.000033 19 Atom -0.000282 -0.000777 -0.000066 20 Atom 0.000114 -0.001659 0.000034 21 Atom -0.923494 -0.254260 0.107631 22 Atom -1.772362 -0.503849 0.225774 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.489 -0.174 -0.163 0.3336 0.7540 -0.5658 1 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 -0.0945 0.6239 0.7758 Bcc 0.0018 0.966 0.345 0.322 0.9380 -0.2053 0.2793 Baa -0.0008 -0.111 -0.039 -0.037 0.0600 0.9907 -0.1224 2 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 -0.2191 0.1327 0.9666 Bcc 0.0016 0.218 0.078 0.073 0.9739 -0.0312 0.2250 Baa -0.0007 -0.352 -0.125 -0.117 0.1186 0.8511 -0.5114 3 H(1) Bbb -0.0006 -0.342 -0.122 -0.114 -0.3293 0.5197 0.7884 Bcc 0.0013 0.694 0.248 0.231 0.9368 0.0749 0.3419 Baa -0.0005 -0.277 -0.099 -0.092 0.0988 0.9129 -0.3960 4 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 -0.0853 0.4043 0.9107 Bcc 0.0010 0.546 0.195 0.182 0.9914 -0.0562 0.1178 Baa -0.0014 -0.189 -0.067 -0.063 -0.0717 0.3404 0.9375 5 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 -0.0870 0.9342 -0.3459 Bcc 0.0028 0.373 0.133 0.124 0.9936 0.1064 0.0374 Baa -0.0037 -0.497 -0.177 -0.166 -0.1197 -0.1542 0.9808 6 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 -0.2965 0.9483 0.1129 Bcc 0.0069 0.924 0.330 0.308 0.9475 0.2773 0.1592 Baa -0.0024 -1.280 -0.457 -0.427 -0.4117 0.9062 0.0963 7 H(1) Bbb -0.0022 -1.157 -0.413 -0.386 -0.3320 -0.2476 0.9102 Bcc 0.0046 2.436 0.869 0.813 0.8487 0.3428 0.4028 Baa -0.0050 -2.682 -0.957 -0.895 0.1879 0.9128 -0.3625 8 H(1) Bbb -0.0047 -2.533 -0.904 -0.845 -0.2392 0.4005 0.8845 Bcc 0.0098 5.215 1.861 1.739 0.9526 -0.0795 0.2936 Baa -0.0165 -2.213 -0.790 -0.738 0.4838 -0.5462 0.6838 9 C(13) Bbb -0.0081 -1.093 -0.390 -0.365 0.2321 0.8334 0.5016 Bcc 0.0246 3.307 1.180 1.103 0.8439 0.0840 -0.5300 Baa -0.0085 -4.529 -1.616 -1.511 -0.5475 0.7858 -0.2875 10 H(1) Bbb -0.0050 -2.691 -0.960 -0.897 0.1432 0.4265 0.8931 Bcc 0.0135 7.219 2.576 2.408 0.8244 0.4479 -0.3460 Baa -0.0036 -1.917 -0.684 -0.639 0.5035 -0.2389 0.8303 11 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 -0.5834 0.6148 0.5307 Bcc 0.0063 3.382 1.207 1.128 0.6373 0.7516 -0.1702 Baa -0.0117 -1.576 -0.562 -0.526 0.8189 -0.4846 0.3074 12 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.2899 0.1131 0.9504 Bcc 0.0180 2.412 0.861 0.805 0.4953 0.8674 0.0478 Baa -0.0086 -4.606 -1.643 -1.536 -0.3322 -0.3171 0.8883 13 H(1) Bbb -0.0068 -3.643 -1.300 -1.215 0.8775 -0.4493 0.1677 Bcc 0.0155 8.248 2.943 2.751 0.3460 0.8352 0.4275 Baa -0.0104 -5.575 -1.989 -1.860 0.9899 -0.1360 -0.0398 14 H(1) Bbb -0.0080 -4.242 -1.514 -1.415 0.0519 0.0873 0.9948 Bcc 0.0184 9.817 3.503 3.275 0.1318 0.9869 -0.0934 Baa -0.0009 -0.119 -0.042 -0.040 -0.2933 0.9125 0.2851 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.1144 -0.2626 0.9581 Bcc 0.0017 0.231 0.083 0.077 0.9492 0.3136 -0.0274 Baa -0.0007 -0.371 -0.132 -0.124 -0.3794 0.8529 -0.3586 16 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 -0.2330 0.2870 0.9292 Bcc 0.0014 0.725 0.259 0.242 0.8954 0.4361 0.0899 Baa -0.0010 -0.510 -0.182 -0.170 -0.3383 0.8596 0.3830 17 H(1) Bbb -0.0009 -0.482 -0.172 -0.161 0.3464 -0.2647 0.9000 Bcc 0.0019 0.991 0.354 0.331 0.8750 0.4371 -0.2082 Baa -0.0005 -0.281 -0.100 -0.094 -0.2700 0.8363 -0.4772 18 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 -0.0333 0.4872 0.8727 Bcc 0.0010 0.552 0.197 0.184 0.9623 0.2515 -0.1037 Baa -0.0014 0.105 0.037 0.035 0.1642 0.8389 0.5189 19 O(17) Bbb -0.0012 0.085 0.030 0.028 0.1360 -0.5402 0.8304 Bcc 0.0026 -0.190 -0.068 -0.063 0.9770 -0.0658 -0.2028 Baa -0.0017 -0.911 -0.325 -0.304 0.2800 -0.6731 0.6845 20 H(1) Bbb -0.0016 -0.833 -0.297 -0.278 0.2307 0.7393 0.6326 Bcc 0.0033 1.744 0.622 0.582 0.9319 0.0192 -0.3623 Baa -0.8432 61.017 21.772 20.353 0.1821 0.1136 0.9767 21 O(17) Bbb -0.7470 54.050 19.286 18.029 0.4202 0.8890 -0.1817 Bcc 1.5902 -115.067 -41.059 -38.382 0.8890 -0.4435 -0.1141 Baa -1.5447 111.776 39.884 37.284 0.3559 0.5156 0.7794 22 O(17) Bbb -1.5101 109.269 38.990 36.448 0.2751 0.7393 -0.6147 Bcc 3.0548 -221.045 -78.874 -73.733 0.8931 -0.4332 -0.1212 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000854380 0.002797050 -0.001030521 2 6 -0.001182458 0.001050867 -0.001037914 3 1 -0.000693777 -0.001387356 -0.002651285 4 1 -0.002815729 0.000929240 0.000901636 5 6 -0.000860417 -0.002776450 -0.003890960 6 6 0.000403708 0.000626430 -0.000891306 7 1 -0.000136570 -0.001567521 -0.002668636 8 1 0.001047252 0.002538580 -0.000989245 9 6 -0.000009388 -0.000169832 0.000688638 10 1 0.000538826 0.001146128 0.002710677 11 1 -0.000641119 -0.003082690 0.000964989 12 6 -0.001049168 -0.006401275 0.000066514 13 1 0.000368683 -0.001145919 -0.002906178 14 1 0.002332403 -0.001472516 0.001589314 15 6 -0.000861897 -0.001210105 0.000766154 16 1 -0.000543996 -0.002498145 -0.001927446 17 1 0.000949800 -0.001872722 0.002198226 18 1 -0.002910665 0.000111778 0.001191321 19 8 -0.003743265 0.008743856 0.000372453 20 1 0.004180253 -0.002641049 0.007016204 21 8 -0.002327701 -0.001261091 -0.017494993 22 8 0.007100845 0.009542742 0.017022358 ------------------------------------------------------------------- Cartesian Forces: Max 0.017494993 RMS 0.004079708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020717271 RMS 0.003135009 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00276 0.00299 0.00350 0.00445 Eigenvalues --- 0.00841 0.01134 0.03180 0.03485 0.04265 Eigenvalues --- 0.04710 0.04776 0.04896 0.05368 0.05388 Eigenvalues --- 0.05559 0.05564 0.05666 0.05670 0.06834 Eigenvalues --- 0.08487 0.08811 0.11774 0.12279 0.12553 Eigenvalues --- 0.13841 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16373 Eigenvalues --- 0.21935 0.21999 0.22073 0.25000 0.27768 Eigenvalues --- 0.28782 0.28937 0.29288 0.29959 0.33816 Eigenvalues --- 0.33981 0.34009 0.34119 0.34138 0.34171 Eigenvalues --- 0.34266 0.34306 0.34333 0.34352 0.34359 Eigenvalues --- 0.34464 0.36429 0.39293 0.54143 0.60968 RFO step: Lambda=-2.73179775D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02923057 RMS(Int)= 0.00011600 Iteration 2 RMS(Cart)= 0.00015947 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06772 -0.00306 0.00000 -0.00886 -0.00886 2.05886 R2 2.06884 -0.00303 0.00000 -0.00878 -0.00878 2.06006 R3 2.06728 -0.00307 0.00000 -0.00885 -0.00885 2.05843 R4 2.89405 -0.00635 0.00000 -0.02149 -0.02149 2.87256 R5 2.92649 -0.00786 0.00000 -0.02802 -0.02802 2.89847 R6 2.90460 -0.00677 0.00000 -0.02332 -0.02332 2.88128 R7 2.72526 -0.00959 0.00000 -0.02424 -0.02424 2.70101 R8 2.07641 -0.00309 0.00000 -0.00906 -0.00906 2.06735 R9 2.07043 -0.00291 0.00000 -0.00845 -0.00845 2.06197 R10 2.90134 -0.00706 0.00000 -0.02416 -0.02416 2.87718 R11 2.07315 -0.00296 0.00000 -0.00864 -0.00864 2.06451 R12 2.07363 -0.00327 0.00000 -0.00954 -0.00954 2.06408 R13 2.88045 -0.00660 0.00000 -0.02184 -0.02184 2.85861 R14 2.06817 -0.00311 0.00000 -0.00899 -0.00899 2.05918 R15 2.06555 -0.00315 0.00000 -0.00907 -0.00907 2.05648 R16 2.76716 -0.00948 0.00000 -0.02584 -0.02584 2.74132 R17 2.07097 -0.00313 0.00000 -0.00909 -0.00909 2.06188 R18 2.07130 -0.00292 0.00000 -0.00850 -0.00850 2.06280 R19 2.06740 -0.00311 0.00000 -0.00898 -0.00898 2.05842 R20 1.82602 -0.00851 0.00000 -0.01563 -0.01563 1.81038 R21 2.50182 -0.02072 0.00000 -0.03383 -0.03383 2.46799 A1 1.89641 0.00045 0.00000 0.00219 0.00218 1.89859 A2 1.88815 0.00053 0.00000 0.00428 0.00428 1.89243 A3 1.92529 -0.00043 0.00000 -0.00241 -0.00242 1.92287 A4 1.89640 0.00044 0.00000 0.00230 0.00229 1.89870 A5 1.93559 -0.00056 0.00000 -0.00395 -0.00396 1.93163 A6 1.92101 -0.00039 0.00000 -0.00208 -0.00208 1.91893 A7 1.90877 -0.00007 0.00000 -0.00101 -0.00102 1.90775 A8 1.92662 0.00021 0.00000 0.00115 0.00113 1.92775 A9 1.82388 0.00038 0.00000 0.00771 0.00771 1.83159 A10 1.96224 -0.00049 0.00000 -0.00699 -0.00699 1.95525 A11 1.92325 0.00006 0.00000 0.00005 0.00004 1.92329 A12 1.91414 -0.00003 0.00000 0.00017 0.00015 1.91429 A13 1.89036 0.00077 0.00000 0.00178 0.00177 1.89213 A14 1.87220 0.00086 0.00000 0.00304 0.00303 1.87523 A15 2.02395 -0.00289 0.00000 -0.01457 -0.01458 2.00937 A16 1.86683 -0.00031 0.00000 0.00435 0.00433 1.87116 A17 1.89981 0.00089 0.00000 0.00329 0.00327 1.90308 A18 1.90460 0.00083 0.00000 0.00346 0.00345 1.90804 A19 1.94216 0.00023 0.00000 -0.00159 -0.00160 1.94056 A20 1.93434 0.00030 0.00000 0.00041 0.00043 1.93477 A21 1.98001 -0.00181 0.00000 -0.00928 -0.00929 1.97072 A22 1.86667 -0.00013 0.00000 0.00368 0.00366 1.87033 A23 1.87328 0.00074 0.00000 0.00295 0.00292 1.87620 A24 1.86171 0.00078 0.00000 0.00485 0.00484 1.86655 A25 1.96035 -0.00003 0.00000 -0.00121 -0.00121 1.95914 A26 1.95636 -0.00021 0.00000 -0.00276 -0.00276 1.95360 A27 1.95183 -0.00126 0.00000 -0.00587 -0.00587 1.94596 A28 1.92058 0.00016 0.00000 0.00254 0.00253 1.92311 A29 1.80211 0.00064 0.00000 0.00373 0.00373 1.80584 A30 1.86443 0.00079 0.00000 0.00437 0.00436 1.86879 A31 1.94063 -0.00068 0.00000 -0.00427 -0.00428 1.93634 A32 1.95049 -0.00094 0.00000 -0.00609 -0.00610 1.94439 A33 1.91744 -0.00035 0.00000 -0.00174 -0.00174 1.91569 A34 1.88080 0.00079 0.00000 0.00416 0.00415 1.88495 A35 1.89216 0.00059 0.00000 0.00417 0.00417 1.89632 A36 1.88024 0.00069 0.00000 0.00442 0.00442 1.88465 A37 1.91088 -0.00207 0.00000 -0.01271 -0.01271 1.89817 A38 1.94478 -0.00351 0.00000 -0.01388 -0.01388 1.93090 D1 1.00746 0.00018 0.00000 0.00367 0.00367 1.01113 D2 -3.10808 -0.00034 0.00000 -0.00508 -0.00509 -3.11316 D3 -1.05131 -0.00006 0.00000 -0.00003 -0.00003 -1.05134 D4 -1.09442 0.00027 0.00000 0.00510 0.00511 -1.08932 D5 1.07323 -0.00025 0.00000 -0.00365 -0.00365 1.06957 D6 3.12999 0.00003 0.00000 0.00140 0.00141 3.13140 D7 3.08970 0.00033 0.00000 0.00614 0.00615 3.09585 D8 -1.02583 -0.00019 0.00000 -0.00261 -0.00262 -1.02845 D9 1.03093 0.00009 0.00000 0.00244 0.00245 1.03338 D10 1.01056 0.00002 0.00000 -0.00592 -0.00592 1.00464 D11 -0.99883 -0.00044 0.00000 -0.01343 -0.01343 -1.01225 D12 -3.13177 -0.00023 0.00000 -0.01045 -0.01044 3.14098 D13 -1.13607 0.00013 0.00000 -0.00186 -0.00187 -1.13793 D14 3.13773 -0.00033 0.00000 -0.00937 -0.00938 3.12835 D15 1.00479 -0.00012 0.00000 -0.00639 -0.00639 0.99840 D16 3.00606 0.00047 0.00000 0.00279 0.00279 3.00885 D17 0.99668 0.00001 0.00000 -0.00472 -0.00472 0.99196 D18 -1.13627 0.00022 0.00000 -0.00174 -0.00173 -1.13800 D19 -1.14053 0.00021 0.00000 0.00186 0.00186 -1.13866 D20 3.04019 0.00031 0.00000 0.00367 0.00366 3.04385 D21 0.95413 0.00028 0.00000 0.00318 0.00318 0.95731 D22 0.99605 -0.00007 0.00000 -0.00352 -0.00352 0.99253 D23 -1.10642 0.00003 0.00000 -0.00172 -0.00172 -1.10814 D24 3.09071 0.00001 0.00000 -0.00220 -0.00220 3.08850 D25 -3.14096 -0.00035 0.00000 -0.00819 -0.00818 3.13405 D26 1.03975 -0.00025 0.00000 -0.00638 -0.00638 1.03337 D27 -1.04630 -0.00028 0.00000 -0.00686 -0.00686 -1.05317 D28 -3.04746 -0.00003 0.00000 0.00360 0.00360 -3.04386 D29 1.18689 -0.00019 0.00000 0.00053 0.00052 1.18741 D30 -0.98217 0.00041 0.00000 0.00923 0.00923 -0.97294 D31 0.96693 0.00014 0.00000 0.00224 0.00223 0.96916 D32 -1.10788 -0.00005 0.00000 -0.00161 -0.00161 -1.10949 D33 3.08147 -0.00003 0.00000 -0.00176 -0.00175 3.07972 D34 3.10281 -0.00019 0.00000 -0.00318 -0.00320 3.09961 D35 1.02799 -0.00038 0.00000 -0.00703 -0.00703 1.02096 D36 -1.06584 -0.00036 0.00000 -0.00718 -0.00718 -1.07302 D37 -1.14877 0.00039 0.00000 0.00576 0.00576 -1.14302 D38 3.05959 0.00020 0.00000 0.00191 0.00192 3.06152 D39 0.96577 0.00022 0.00000 0.00176 0.00177 0.96754 D40 0.88550 0.00006 0.00000 0.00563 0.00563 0.89113 D41 3.05845 0.00010 0.00000 0.00592 0.00592 3.06437 D42 -1.13139 0.00009 0.00000 0.00551 0.00551 -1.12587 D43 3.03829 -0.00030 0.00000 -0.00038 -0.00039 3.03790 D44 -1.07194 -0.00027 0.00000 -0.00009 -0.00010 -1.07204 D45 1.02141 -0.00028 0.00000 -0.00050 -0.00051 1.02090 D46 -1.24915 0.00027 0.00000 0.00754 0.00755 -1.24160 D47 0.92380 0.00031 0.00000 0.00783 0.00784 0.93164 D48 3.01715 0.00030 0.00000 0.00742 0.00744 3.02459 D49 -1.28583 0.00031 0.00000 0.02208 0.02208 -1.26375 D50 2.88594 0.00060 0.00000 0.02428 0.02429 2.91023 D51 0.86062 -0.00020 0.00000 0.01795 0.01794 0.87856 Item Value Threshold Converged? Maximum Force 0.020717 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.154139 0.001800 NO RMS Displacement 0.029171 0.001200 NO Predicted change in Energy=-1.380007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.091313 -1.753324 1.334522 2 6 0 2.541962 -0.811225 1.024070 3 1 0 2.682141 -0.182565 1.903577 4 1 0 3.516275 -1.023525 0.585711 5 6 0 1.654535 -0.116699 0.003878 6 6 0 0.266735 0.116216 0.614064 7 1 0 0.385362 0.708011 1.526493 8 1 0 -0.128161 -0.857087 0.909602 9 6 0 -0.733776 0.809158 -0.300780 10 1 0 -0.847317 0.268439 -1.243260 11 1 0 -0.400360 1.819702 -0.547110 12 6 0 -2.107915 0.936982 0.318657 13 1 0 -2.071935 1.375265 1.315652 14 1 0 -2.788691 1.501591 -0.315401 15 6 0 2.298524 1.183326 -0.465104 16 1 0 2.370046 1.900762 0.353838 17 1 0 1.722969 1.645593 -1.269221 18 1 0 3.300958 0.982985 -0.841269 19 8 0 1.565169 -1.031767 -1.090474 20 1 0 1.086881 -0.610709 -1.805834 21 8 0 -2.713055 -0.362288 0.542425 22 8 0 -3.080620 -0.899880 -0.589626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089503 0.000000 3 H 1.772057 1.090136 0.000000 4 H 1.767440 1.089273 1.771938 0.000000 5 C 2.154050 1.520093 2.160825 2.151032 0.000000 6 C 2.709857 2.490965 2.754324 3.443736 1.533807 7 H 3.000882 2.685411 2.492090 3.699446 2.146928 8 H 2.431021 2.672969 3.056266 3.662583 2.132255 9 C 4.149898 3.887329 4.184637 4.712486 2.579546 10 H 4.400913 4.218254 4.750059 4.904614 2.821870 11 H 4.745049 4.248252 4.417777 4.970639 2.876775 12 C 5.089523 5.017488 5.168171 5.962081 3.919867 13 H 5.207788 5.114079 5.037235 6.124957 4.222947 14 H 6.093534 5.963150 6.139238 6.851336 4.739521 15 C 3.450436 2.501027 2.761063 2.730809 1.524707 16 H 3.793650 2.798864 2.615214 3.149454 2.169004 17 H 4.297417 3.459174 3.785343 3.712265 2.175118 18 H 3.699284 2.697175 3.045590 2.471582 2.152740 19 O 2.584198 2.339671 3.306525 2.572251 1.429315 20 H 3.489454 3.188389 4.060528 3.433928 1.959933 21 O 5.064025 5.296105 5.567152 6.264476 4.407515 22 O 5.583870 5.850240 6.319812 6.701920 4.836043 6 7 8 9 10 6 C 0.000000 7 H 1.093993 0.000000 8 H 1.091148 1.758918 0.000000 9 C 1.522541 2.145140 2.146664 0.000000 10 H 2.171160 3.063372 2.533537 1.092491 0.000000 11 H 2.166842 2.480533 3.059625 1.092265 1.758070 12 C 2.529799 2.779878 2.736298 1.512712 2.115571 13 H 2.747146 2.554994 2.987730 2.173476 3.045124 14 H 3.481206 3.754591 3.760640 2.168491 2.480023 15 C 2.536039 2.802244 3.455706 3.059713 3.367322 16 H 2.770602 2.595523 3.762398 3.354673 3.945456 17 H 2.829553 3.237941 3.799652 2.770035 2.916092 18 H 3.475024 3.765980 4.267350 4.074484 4.228517 19 O 2.430894 3.356678 2.626440 3.049225 2.744807 20 H 2.656495 3.651788 2.985067 2.756085 2.197843 21 O 3.018816 3.422590 2.657315 2.449658 2.658470 22 O 3.699474 4.367643 3.311576 2.917520 2.603815 11 12 13 14 15 11 H 0.000000 12 C 2.108196 0.000000 13 H 2.541961 1.089671 0.000000 14 H 2.420538 1.088241 1.786065 0.000000 15 C 2.774108 4.482373 4.723224 5.099359 0.000000 16 H 2.914349 4.580637 4.575197 5.217258 1.091099 17 H 2.249507 4.207036 4.599558 4.613630 1.091585 18 H 3.806098 5.532039 5.802945 6.134274 1.089271 19 O 3.505628 4.399224 4.981141 5.096541 2.415684 20 H 3.114992 4.137092 4.864760 4.658676 2.546409 21 O 3.361060 1.450644 2.006989 2.053200 5.340408 22 O 3.818603 2.268303 3.134296 2.434642 5.769787 16 17 18 19 20 16 H 0.000000 17 H 1.765826 0.000000 18 H 1.771213 1.764155 0.000000 19 O 3.366539 2.687956 2.671009 0.000000 20 H 3.552208 2.404883 2.893507 0.958013 0.000000 21 O 5.567304 5.195378 6.316069 4.627933 4.473874 22 O 6.200281 5.478663 6.658307 4.674570 4.350960 21 22 21 O 0.000000 22 O 1.306005 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.089684 -1.746906 1.335076 2 6 0 2.537256 -0.804089 1.022361 3 1 0 2.676867 -0.173498 1.900575 4 1 0 3.511562 -1.014416 0.583038 5 6 0 1.646485 -0.113847 0.002176 6 6 0 0.258870 0.116233 0.613856 7 1 0 0.377078 0.709956 1.525086 8 1 0 -0.132881 -0.857657 0.911635 9 6 0 -0.744835 0.804758 -0.300823 10 1 0 -0.858143 0.262073 -1.242201 11 1 0 -0.414602 1.815802 -0.549375 12 6 0 -2.118481 0.929802 0.320273 13 1 0 -2.082372 1.369929 1.316450 14 1 0 -2.801709 1.491384 -0.313836 15 6 0 2.286172 1.187160 -0.469960 16 1 0 2.356794 1.906227 0.347630 17 1 0 1.708220 1.646400 -1.274092 18 1 0 3.288651 0.988980 -0.847148 19 8 0 1.558199 -1.031076 -1.090453 20 1 0 1.077751 -0.612618 -1.805891 21 8 0 -2.719657 -0.370770 0.547139 22 8 0 -3.087255 -0.911374 -0.583466 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0505156 0.7546254 0.7248177 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.9566032536 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.9419409528 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000547 -0.000286 -0.001309 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044856343 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000107170 -0.000054651 0.000128151 2 6 0.000515330 0.000086006 0.000231247 3 1 0.000102622 -0.000143934 0.000054897 4 1 0.000172440 -0.000142465 0.000246966 5 6 0.000390820 -0.002205918 -0.001117626 6 6 -0.000101690 0.000420400 0.000295809 7 1 -0.000197397 -0.000157049 0.000091490 8 1 -0.000058190 0.000058597 0.000194171 9 6 -0.000290652 0.000837299 0.000288852 10 1 -0.000120697 0.000167795 -0.000031991 11 1 -0.000101527 -0.000252122 0.000052962 12 6 -0.001046017 -0.001878099 0.001600558 13 1 0.000446903 0.000817195 -0.000148522 14 1 -0.000344625 0.000288813 0.000248522 15 6 0.000617751 0.000707189 -0.000000911 16 1 0.000063261 0.000142084 -0.000163159 17 1 0.000421379 0.000054670 -0.000033229 18 1 0.000032661 0.000236997 -0.000038220 19 8 -0.000500654 0.001374863 0.000395612 20 1 0.000356336 -0.000756826 -0.000382574 21 8 -0.000924332 0.000461698 -0.005839275 22 8 0.000459108 -0.000062544 0.003926271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005839275 RMS 0.001041555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498041 RMS 0.000733386 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.38D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0471D-01 Trust test= 9.32D-01 RLast= 1.02D-01 DXMaxT set to 3.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00276 0.00299 0.00350 0.00445 Eigenvalues --- 0.00840 0.01133 0.03261 0.03539 0.04311 Eigenvalues --- 0.04754 0.04806 0.04939 0.05390 0.05445 Eigenvalues --- 0.05590 0.05602 0.05691 0.05725 0.06743 Eigenvalues --- 0.08397 0.08666 0.11707 0.12211 0.12451 Eigenvalues --- 0.13810 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16228 0.16370 Eigenvalues --- 0.21932 0.22062 0.22330 0.24717 0.28072 Eigenvalues --- 0.28849 0.29158 0.29737 0.32133 0.33844 Eigenvalues --- 0.33966 0.34030 0.34113 0.34149 0.34197 Eigenvalues --- 0.34270 0.34317 0.34342 0.34355 0.34431 Eigenvalues --- 0.35420 0.36813 0.39149 0.53274 0.56709 RFO step: Lambda=-2.17138515D-04 EMin= 2.30310976D-03 Quartic linear search produced a step of -0.06518. Iteration 1 RMS(Cart)= 0.01400742 RMS(Int)= 0.00008606 Iteration 2 RMS(Cart)= 0.00010780 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00004 0.00058 -0.00119 -0.00061 2.05825 R2 2.06006 -0.00003 0.00057 -0.00136 -0.00078 2.05927 R3 2.05843 0.00008 0.00058 -0.00107 -0.00049 2.05793 R4 2.87256 0.00108 0.00140 0.00030 0.00170 2.87426 R5 2.89847 0.00244 0.00183 0.00409 0.00591 2.90439 R6 2.88128 0.00152 0.00152 0.00152 0.00304 2.88432 R7 2.70101 -0.00040 0.00158 -0.00449 -0.00291 2.69811 R8 2.06735 -0.00003 0.00059 -0.00141 -0.00082 2.06653 R9 2.06197 0.00002 0.00055 -0.00118 -0.00063 2.06134 R10 2.87718 0.00138 0.00157 0.00089 0.00247 2.87965 R11 2.06451 -0.00004 0.00056 -0.00138 -0.00082 2.06369 R12 2.06408 -0.00028 0.00062 -0.00216 -0.00154 2.06255 R13 2.85861 0.00116 0.00142 0.00042 0.00184 2.86045 R14 2.05918 0.00021 0.00059 -0.00075 -0.00016 2.05902 R15 2.05648 0.00022 0.00059 -0.00073 -0.00014 2.05634 R16 2.74132 -0.00046 0.00168 -0.00496 -0.00327 2.73805 R17 2.06188 -0.00002 0.00059 -0.00140 -0.00081 2.06107 R18 2.06280 -0.00017 0.00055 -0.00172 -0.00117 2.06163 R19 2.05842 0.00000 0.00059 -0.00132 -0.00073 2.05769 R20 1.81038 -0.00022 0.00102 -0.00266 -0.00164 1.80874 R21 2.46799 -0.00351 0.00221 -0.01029 -0.00809 2.45990 A1 1.89859 -0.00018 -0.00014 -0.00109 -0.00124 1.89735 A2 1.89243 -0.00025 -0.00028 -0.00059 -0.00087 1.89156 A3 1.92287 0.00013 0.00016 0.00032 0.00048 1.92335 A4 1.89870 -0.00027 -0.00015 -0.00107 -0.00122 1.89748 A5 1.93163 0.00015 0.00026 0.00016 0.00041 1.93204 A6 1.91893 0.00040 0.00014 0.00220 0.00234 1.92127 A7 1.90775 -0.00017 0.00007 -0.00220 -0.00213 1.90562 A8 1.92775 -0.00042 -0.00007 -0.00412 -0.00419 1.92356 A9 1.83159 0.00015 -0.00050 0.00093 0.00043 1.83201 A10 1.95525 0.00047 0.00046 0.00221 0.00266 1.95791 A11 1.92329 0.00000 0.00000 0.00225 0.00224 1.92553 A12 1.91429 -0.00005 -0.00001 0.00082 0.00081 1.91509 A13 1.89213 -0.00044 -0.00012 0.00076 0.00063 1.89276 A14 1.87523 -0.00060 -0.00020 -0.00227 -0.00246 1.87277 A15 2.00937 0.00196 0.00095 0.00746 0.00840 2.01777 A16 1.87116 0.00017 -0.00028 -0.00313 -0.00342 1.86775 A17 1.90308 -0.00059 -0.00021 -0.00075 -0.00098 1.90210 A18 1.90804 -0.00059 -0.00022 -0.00277 -0.00299 1.90505 A19 1.94056 -0.00006 0.00010 0.00010 0.00020 1.94077 A20 1.93477 -0.00022 -0.00003 -0.00048 -0.00051 1.93426 A21 1.97072 0.00075 0.00061 0.00221 0.00281 1.97353 A22 1.87033 0.00008 -0.00024 -0.00057 -0.00081 1.86952 A23 1.87620 -0.00039 -0.00019 -0.00177 -0.00196 1.87424 A24 1.86655 -0.00019 -0.00032 0.00036 0.00004 1.86659 A25 1.95914 -0.00079 0.00008 -0.00557 -0.00551 1.95363 A26 1.95360 0.00024 0.00018 0.00053 0.00070 1.95430 A27 1.94596 0.00073 0.00038 0.00366 0.00404 1.95000 A28 1.92311 -0.00011 -0.00016 -0.00401 -0.00419 1.91892 A29 1.80584 0.00042 -0.00024 0.00647 0.00623 1.81207 A30 1.86879 -0.00046 -0.00028 -0.00048 -0.00076 1.86803 A31 1.93634 0.00021 0.00028 0.00087 0.00115 1.93749 A32 1.94439 0.00036 0.00040 0.00126 0.00166 1.94605 A33 1.91569 0.00020 0.00011 0.00056 0.00068 1.91637 A34 1.88495 -0.00024 -0.00027 -0.00014 -0.00041 1.88454 A35 1.89632 -0.00023 -0.00027 -0.00084 -0.00111 1.89522 A36 1.88465 -0.00035 -0.00029 -0.00185 -0.00214 1.88251 A37 1.89817 0.00158 0.00083 0.00733 0.00816 1.90632 A38 1.93090 0.00450 0.00090 0.01476 0.01566 1.94656 D1 1.01113 -0.00010 -0.00024 0.00034 0.00009 1.01122 D2 -3.11316 0.00010 0.00033 -0.00114 -0.00080 -3.11397 D3 -1.05134 -0.00009 0.00000 -0.00171 -0.00171 -1.05305 D4 -1.08932 -0.00005 -0.00033 0.00139 0.00106 -1.08826 D5 1.06957 0.00015 0.00024 -0.00008 0.00016 1.06974 D6 3.13140 -0.00004 -0.00009 -0.00066 -0.00075 3.13065 D7 3.09585 -0.00007 -0.00040 0.00119 0.00079 3.09664 D8 -1.02845 0.00013 0.00017 -0.00028 -0.00010 -1.02855 D9 1.03338 -0.00006 -0.00016 -0.00085 -0.00101 1.03237 D10 1.00464 -0.00031 0.00039 0.00128 0.00166 1.00630 D11 -1.01225 0.00003 0.00088 0.00573 0.00660 -1.00565 D12 3.14098 -0.00006 0.00068 0.00605 0.00673 -3.13548 D13 -1.13793 0.00003 0.00012 0.00658 0.00671 -1.13123 D14 3.12835 0.00036 0.00061 0.01104 0.01165 3.14000 D15 0.99840 0.00028 0.00042 0.01135 0.01178 1.01018 D16 3.00885 -0.00023 -0.00018 0.00240 0.00221 3.01106 D17 0.99196 0.00010 0.00031 0.00685 0.00715 0.99911 D18 -1.13800 0.00002 0.00011 0.00717 0.00728 -1.13072 D19 -1.13866 0.00002 -0.00012 -0.01707 -0.01719 -1.15585 D20 3.04385 -0.00007 -0.00024 -0.01833 -0.01857 3.02528 D21 0.95731 0.00000 -0.00021 -0.01719 -0.01739 0.93992 D22 0.99253 -0.00018 0.00023 -0.02128 -0.02105 0.97147 D23 -1.10814 -0.00027 0.00011 -0.02254 -0.02243 -1.13058 D24 3.08850 -0.00020 0.00014 -0.02140 -0.02126 3.06724 D25 3.13405 0.00010 0.00053 -0.01631 -0.01578 3.11827 D26 1.03337 0.00001 0.00042 -0.01757 -0.01716 1.01621 D27 -1.05317 0.00009 0.00045 -0.01643 -0.01598 -1.06915 D28 -3.04386 0.00021 -0.00023 0.01021 0.00997 -3.03389 D29 1.18741 0.00033 -0.00003 0.01116 0.01113 1.19854 D30 -0.97294 -0.00023 -0.00060 0.00629 0.00569 -0.96725 D31 0.96916 -0.00014 -0.00015 -0.01424 -0.01439 0.95477 D32 -1.10949 -0.00005 0.00010 -0.01327 -0.01317 -1.12266 D33 3.07972 -0.00016 0.00011 -0.01490 -0.01479 3.06493 D34 3.09961 0.00021 0.00021 -0.00859 -0.00838 3.09123 D35 1.02096 0.00030 0.00046 -0.00762 -0.00717 1.01379 D36 -1.07302 0.00019 0.00047 -0.00925 -0.00879 -1.08181 D37 -1.14302 -0.00026 -0.00038 -0.01434 -0.01471 -1.15773 D38 3.06152 -0.00017 -0.00013 -0.01337 -0.01349 3.04802 D39 0.96754 -0.00028 -0.00012 -0.01500 -0.01511 0.95243 D40 0.89113 0.00034 -0.00037 0.00901 0.00864 0.89976 D41 3.06437 -0.00023 -0.00039 -0.00019 -0.00058 3.06379 D42 -1.12587 -0.00015 -0.00036 0.00209 0.00173 -1.12414 D43 3.03790 0.00047 0.00003 0.00932 0.00933 3.04723 D44 -1.07204 -0.00010 0.00001 0.00011 0.00012 -1.07192 D45 1.02090 -0.00002 0.00003 0.00239 0.00243 1.02333 D46 -1.24160 0.00028 -0.00049 0.00798 0.00748 -1.23412 D47 0.93164 -0.00029 -0.00051 -0.00122 -0.00173 0.92991 D48 3.02459 -0.00021 -0.00048 0.00106 0.00058 3.02517 D49 -1.26375 -0.00017 -0.00144 0.01254 0.01111 -1.25264 D50 2.91023 0.00014 -0.00158 0.01340 0.01181 2.92204 D51 0.87856 0.00027 -0.00117 0.01514 0.01397 0.89254 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.065142 0.001800 NO RMS Displacement 0.013983 0.001200 NO Predicted change in Energy=-1.151705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.080907 -1.753191 1.332646 2 6 0 2.537642 -0.814607 1.021576 3 1 0 2.680198 -0.186906 1.900871 4 1 0 3.511869 -1.034174 0.587276 5 6 0 1.655663 -0.114914 -0.001147 6 6 0 0.266804 0.127008 0.610990 7 1 0 0.388590 0.719721 1.521886 8 1 0 -0.128464 -0.843952 0.912447 9 6 0 -0.742609 0.817265 -0.298264 10 1 0 -0.854250 0.281151 -1.243095 11 1 0 -0.417337 1.830594 -0.540405 12 6 0 -2.118587 0.931911 0.322046 13 1 0 -2.080854 1.373836 1.317272 14 1 0 -2.803802 1.495022 -0.308425 15 6 0 2.313990 1.181143 -0.466426 16 1 0 2.373790 1.903771 0.348312 17 1 0 1.757440 1.641122 -1.284276 18 1 0 3.322187 0.975514 -0.822688 19 8 0 1.563381 -1.028182 -1.094754 20 1 0 1.097893 -0.607972 -1.817849 21 8 0 -2.717255 -0.368851 0.543313 22 8 0 -3.076158 -0.926348 -0.576898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089179 0.000000 3 H 1.770672 1.089721 0.000000 4 H 1.766413 1.089011 1.770614 0.000000 5 C 2.154944 1.520993 2.161603 2.153319 0.000000 6 C 2.710517 2.492374 2.754416 3.446645 1.536935 7 H 3.002505 2.687544 2.493404 3.701961 2.149819 8 H 2.425819 2.668500 3.049143 3.659774 2.132900 9 C 4.152029 3.894230 4.190484 4.723621 2.590163 10 H 4.403195 4.223074 4.753517 4.913587 2.828245 11 H 4.753214 4.262484 4.429994 4.991715 2.893636 12 C 5.085944 5.021965 5.174241 5.969747 3.930046 13 H 5.205649 5.119299 5.044216 6.132696 4.232750 14 H 6.091336 5.969448 6.146879 6.861984 4.751121 15 C 3.449826 2.499437 2.758579 2.729988 1.526316 16 H 3.798429 2.805300 2.622071 3.159723 2.170925 17 H 4.298170 3.457785 3.786599 3.706473 2.177256 18 H 3.692163 2.687258 3.030040 2.462280 2.154360 19 O 2.585679 2.339583 3.305872 2.574076 1.427778 20 H 3.493345 3.190283 4.063233 3.434175 1.963318 21 O 5.055867 5.295411 5.568533 6.264709 4.413993 22 O 5.561056 5.838010 6.310448 6.690967 4.835292 6 7 8 9 10 6 C 0.000000 7 H 1.093559 0.000000 8 H 1.090815 1.756085 0.000000 9 C 1.523847 2.145244 2.145376 0.000000 10 H 2.172131 3.063024 2.537515 1.092057 0.000000 11 H 2.167016 2.477217 3.057356 1.091453 1.756542 12 C 2.534057 2.787576 2.731823 1.513686 2.114640 13 H 2.750438 2.562790 2.982331 2.170398 3.042038 14 H 3.485026 3.760652 3.757495 2.169787 2.479484 15 C 2.542242 2.805968 3.459462 3.082771 3.383925 16 H 2.768623 2.592348 3.758923 3.363108 3.947875 17 H 2.847204 3.255346 3.815472 2.810909 2.944851 18 H 3.480052 3.764100 4.269443 4.101540 4.254588 19 O 2.434161 3.358884 2.631565 3.059029 2.753416 20 H 2.670236 3.663292 3.002358 2.779907 2.220753 21 O 3.025733 3.433492 2.657785 2.452417 2.661680 22 O 3.700815 4.372519 3.303610 2.926308 2.615100 11 12 13 14 15 11 H 0.000000 12 C 2.108484 0.000000 13 H 2.535129 1.089584 0.000000 14 H 2.421082 1.088167 1.783320 0.000000 15 C 2.808452 4.509051 4.746931 5.129842 0.000000 16 H 2.930112 4.596373 4.589506 5.235058 1.090672 17 H 2.306274 4.255213 4.644566 4.666751 1.090966 18 H 3.846412 5.560067 5.825027 6.169449 1.088884 19 O 3.521810 4.405244 4.986783 5.104622 2.416470 20 H 3.142353 4.158862 4.884770 4.682325 2.550719 21 O 3.361789 1.448912 2.010218 2.051091 5.360548 22 O 3.830325 2.275560 3.141553 2.451385 5.788559 16 17 18 19 20 16 H 0.000000 17 H 1.764714 0.000000 18 H 1.769847 1.761968 0.000000 19 O 3.366831 2.683051 2.679966 0.000000 20 H 3.553733 2.403773 2.906073 0.957143 0.000000 21 O 5.578671 5.234785 6.336256 4.630532 4.493063 22 O 6.210275 5.518692 6.679545 4.669462 4.366237 21 22 21 O 0.000000 22 O 1.301725 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.071092 -1.746309 1.344251 2 6 0 2.528416 -0.809440 1.028908 3 1 0 2.669966 -0.177215 1.905120 4 1 0 3.503158 -1.031445 0.597008 5 6 0 1.647896 -0.114888 0.001434 6 6 0 0.258298 0.130476 0.610519 7 1 0 0.379031 0.727879 1.518486 8 1 0 -0.137553 -0.838832 0.916497 9 6 0 -0.749804 0.816204 -0.303602 10 1 0 -0.860336 0.275220 -1.245783 11 1 0 -0.424016 1.828200 -0.550575 12 6 0 -2.126556 0.934333 0.314332 13 1 0 -2.090016 1.381405 1.307300 14 1 0 -2.810846 1.494301 -0.319934 15 6 0 2.307082 1.178611 -0.469709 16 1 0 2.365978 1.905442 0.341347 17 1 0 1.751679 1.634451 -1.290650 18 1 0 3.315696 0.970942 -0.823600 19 8 0 1.556839 -1.033797 -1.087540 20 1 0 1.092366 -0.617251 -1.813403 21 8 0 -2.725770 -0.365148 0.541569 22 8 0 -3.083343 -0.928376 -0.576199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0392476 0.7530461 0.7223744 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4837250513 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4690752182 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002109 0.000802 0.000600 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044955539 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041863 -0.000269898 0.000149383 2 6 0.000016842 -0.000054882 0.000235816 3 1 0.000054537 0.000121763 0.000232488 4 1 0.000196121 -0.000063418 -0.000080299 5 6 0.000013261 -0.000702473 -0.000715994 6 6 -0.000106101 0.000000468 0.000043913 7 1 0.000083128 0.000105371 0.000226132 8 1 -0.000068500 -0.000319009 0.000133717 9 6 0.000344451 0.000003954 -0.000371051 10 1 0.000153201 -0.000127792 -0.000307598 11 1 0.000194380 0.000341674 -0.000162861 12 6 -0.000281286 -0.000821377 0.000089847 13 1 -0.000178612 -0.000066472 0.000240315 14 1 -0.000183889 0.000412049 -0.000248799 15 6 -0.000137361 0.000286109 0.000165948 16 1 0.000052299 0.000189205 0.000135842 17 1 -0.000334772 0.000224833 -0.000246911 18 1 0.000249440 0.000013001 -0.000154876 19 8 0.000006752 0.000044827 0.000769884 20 1 -0.000196662 0.000198535 -0.000524668 21 8 -0.000112916 0.000082066 0.000068209 22 8 0.000277551 0.000401465 0.000321564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821377 RMS 0.000275018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842258 RMS 0.000232264 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.92D-05 DEPred=-1.15D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 5.1246D-01 2.4685D-01 Trust test= 8.61D-01 RLast= 8.23D-02 DXMaxT set to 3.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00287 0.00311 0.00350 0.00445 Eigenvalues --- 0.00819 0.01118 0.03238 0.03528 0.04286 Eigenvalues --- 0.04761 0.04789 0.04910 0.05300 0.05433 Eigenvalues --- 0.05581 0.05596 0.05675 0.05861 0.06800 Eigenvalues --- 0.08432 0.08762 0.11737 0.12243 0.12510 Eigenvalues --- 0.14033 0.15701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16027 0.16147 0.16632 Eigenvalues --- 0.21874 0.21952 0.22651 0.26503 0.28620 Eigenvalues --- 0.28847 0.29458 0.30183 0.30655 0.33837 Eigenvalues --- 0.33985 0.34033 0.34145 0.34152 0.34228 Eigenvalues --- 0.34274 0.34317 0.34342 0.34356 0.34444 Eigenvalues --- 0.35493 0.37252 0.39329 0.52945 0.54870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17723092D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88350 0.11650 Iteration 1 RMS(Cart)= 0.01056904 RMS(Int)= 0.00003443 Iteration 2 RMS(Cart)= 0.00006021 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 0.00029 0.00007 0.00058 0.00065 2.05890 R2 2.05927 0.00026 0.00009 0.00046 0.00055 2.05983 R3 2.05793 0.00022 0.00006 0.00042 0.00048 2.05841 R4 2.87426 0.00061 -0.00020 0.00224 0.00204 2.87630 R5 2.90439 -0.00009 -0.00069 0.00119 0.00050 2.90489 R6 2.88432 0.00056 -0.00035 0.00245 0.00210 2.88642 R7 2.69811 -0.00033 0.00034 -0.00151 -0.00117 2.69694 R8 2.06653 0.00025 0.00010 0.00043 0.00053 2.06706 R9 2.06134 0.00035 0.00007 0.00071 0.00078 2.06213 R10 2.87965 0.00018 -0.00029 0.00115 0.00086 2.88051 R11 2.06369 0.00031 0.00010 0.00058 0.00068 2.06436 R12 2.06255 0.00041 0.00018 0.00065 0.00083 2.06338 R13 2.86045 0.00063 -0.00021 0.00228 0.00206 2.86252 R14 2.05902 0.00019 0.00002 0.00042 0.00044 2.05946 R15 2.05634 0.00047 0.00002 0.00115 0.00117 2.05750 R16 2.73805 -0.00044 0.00038 -0.00193 -0.00155 2.73649 R17 2.06107 0.00023 0.00009 0.00037 0.00046 2.06153 R18 2.06163 0.00045 0.00014 0.00084 0.00098 2.06261 R19 2.05769 0.00028 0.00009 0.00051 0.00060 2.05829 R20 1.80874 0.00058 0.00019 0.00049 0.00068 1.80942 R21 2.45990 -0.00053 0.00094 -0.00287 -0.00193 2.45797 A1 1.89735 -0.00008 0.00014 -0.00065 -0.00050 1.89685 A2 1.89156 -0.00007 0.00010 -0.00058 -0.00048 1.89109 A3 1.92335 0.00014 -0.00006 0.00095 0.00089 1.92424 A4 1.89748 -0.00002 0.00014 -0.00052 -0.00038 1.89710 A5 1.93204 0.00003 -0.00005 0.00028 0.00024 1.93228 A6 1.92127 -0.00002 -0.00027 0.00046 0.00019 1.92146 A7 1.90562 0.00014 0.00025 0.00013 0.00038 1.90600 A8 1.92356 0.00024 0.00049 0.00079 0.00128 1.92484 A9 1.83201 -0.00006 -0.00005 0.00152 0.00147 1.83348 A10 1.95791 -0.00045 -0.00031 -0.00298 -0.00328 1.95462 A11 1.92553 0.00003 -0.00026 -0.00015 -0.00041 1.92512 A12 1.91509 0.00014 -0.00009 0.00099 0.00090 1.91599 A13 1.89276 0.00019 -0.00007 -0.00038 -0.00045 1.89231 A14 1.87277 0.00025 0.00029 0.00086 0.00114 1.87392 A15 2.01777 -0.00084 -0.00098 -0.00149 -0.00247 2.01531 A16 1.86775 -0.00014 0.00040 -0.00043 -0.00003 1.86772 A17 1.90210 0.00024 0.00011 -0.00013 -0.00002 1.90208 A18 1.90505 0.00033 0.00035 0.00163 0.00198 1.90703 A19 1.94077 -0.00007 -0.00002 -0.00029 -0.00031 1.94046 A20 1.93426 -0.00001 0.00006 -0.00084 -0.00078 1.93347 A21 1.97353 -0.00008 -0.00033 0.00062 0.00029 1.97382 A22 1.86952 -0.00005 0.00009 -0.00099 -0.00089 1.86863 A23 1.87424 0.00018 0.00023 0.00138 0.00161 1.87585 A24 1.86659 0.00003 -0.00001 0.00010 0.00009 1.86668 A25 1.95363 0.00019 0.00064 -0.00045 0.00019 1.95382 A26 1.95430 -0.00021 -0.00008 -0.00062 -0.00070 1.95360 A27 1.95000 0.00025 -0.00047 0.00215 0.00168 1.95168 A28 1.91892 -0.00003 0.00049 -0.00172 -0.00123 1.91768 A29 1.81207 -0.00030 -0.00073 -0.00053 -0.00126 1.81081 A30 1.86803 0.00009 0.00009 0.00123 0.00132 1.86934 A31 1.93749 0.00008 -0.00013 0.00064 0.00051 1.93800 A32 1.94605 -0.00011 -0.00019 -0.00038 -0.00057 1.94548 A33 1.91637 0.00013 -0.00008 0.00111 0.00103 1.91740 A34 1.88454 -0.00004 0.00005 -0.00078 -0.00073 1.88380 A35 1.89522 -0.00006 0.00013 -0.00029 -0.00016 1.89506 A36 1.88251 0.00001 0.00025 -0.00036 -0.00011 1.88240 A37 1.90632 0.00019 -0.00095 0.00309 0.00214 1.90847 A38 1.94656 -0.00062 -0.00182 0.00185 0.00003 1.94659 D1 1.01122 0.00013 -0.00001 0.00045 0.00044 1.01166 D2 -3.11397 -0.00018 0.00009 -0.00267 -0.00257 -3.11654 D3 -1.05305 0.00006 0.00020 -0.00025 -0.00005 -1.05310 D4 -1.08826 0.00011 -0.00012 0.00046 0.00033 -1.08793 D5 1.06974 -0.00020 -0.00002 -0.00266 -0.00268 1.06705 D6 3.13065 0.00005 0.00009 -0.00025 -0.00016 3.13049 D7 3.09664 0.00013 -0.00009 0.00062 0.00053 3.09717 D8 -1.02855 -0.00018 0.00001 -0.00250 -0.00249 -1.03104 D9 1.03237 0.00006 0.00012 -0.00008 0.00004 1.03240 D10 1.00630 0.00005 -0.00019 -0.01307 -0.01326 0.99304 D11 -1.00565 -0.00002 -0.00077 -0.01282 -0.01359 -1.01924 D12 -3.13548 -0.00007 -0.00078 -0.01459 -0.01537 3.13234 D13 -1.13123 -0.00005 -0.00078 -0.01217 -0.01295 -1.14418 D14 3.14000 -0.00011 -0.00136 -0.01192 -0.01328 3.12673 D15 1.01018 -0.00017 -0.00137 -0.01369 -0.01506 0.99512 D16 3.01106 0.00007 -0.00026 -0.01125 -0.01151 2.99955 D17 0.99911 0.00001 -0.00083 -0.01101 -0.01184 0.98727 D18 -1.13072 -0.00005 -0.00085 -0.01277 -0.01362 -1.14434 D19 -1.15585 0.00004 0.00200 0.00955 0.01155 -1.14430 D20 3.02528 0.00011 0.00216 0.01036 0.01252 3.03781 D21 0.93992 0.00009 0.00203 0.01032 0.01235 0.95227 D22 0.97147 0.00007 0.00245 0.00823 0.01069 0.98216 D23 -1.13058 0.00015 0.00261 0.00904 0.01166 -1.11892 D24 3.06724 0.00013 0.00248 0.00901 0.01148 3.07873 D25 3.11827 -0.00011 0.00184 0.00670 0.00853 3.12680 D26 1.01621 -0.00003 0.00200 0.00751 0.00950 1.02572 D27 -1.06915 -0.00005 0.00186 0.00747 0.00933 -1.05982 D28 -3.03389 -0.00001 -0.00116 0.00558 0.00442 -3.02947 D29 1.19854 -0.00015 -0.00130 0.00466 0.00336 1.20190 D30 -0.96725 0.00031 -0.00066 0.00785 0.00718 -0.96006 D31 0.95477 -0.00001 0.00168 0.00296 0.00464 0.95941 D32 -1.12266 0.00011 0.00153 0.00494 0.00647 -1.11619 D33 3.06493 0.00012 0.00172 0.00499 0.00671 3.07164 D34 3.09123 -0.00016 0.00098 0.00130 0.00227 3.09350 D35 1.01379 -0.00005 0.00083 0.00327 0.00411 1.01790 D36 -1.08181 -0.00004 0.00102 0.00332 0.00435 -1.07746 D37 -1.15773 0.00000 0.00171 0.00162 0.00334 -1.15439 D38 3.04802 0.00011 0.00157 0.00360 0.00517 3.05319 D39 0.95243 0.00012 0.00176 0.00365 0.00541 0.95784 D40 0.89976 -0.00003 -0.00101 0.00002 -0.00099 0.89877 D41 3.06379 -0.00008 0.00007 -0.00306 -0.00299 3.06080 D42 -1.12414 0.00007 -0.00020 -0.00041 -0.00061 -1.12475 D43 3.04723 -0.00004 -0.00109 0.00105 -0.00004 3.04719 D44 -1.07192 -0.00009 -0.00001 -0.00203 -0.00205 -1.07397 D45 1.02333 0.00006 -0.00028 0.00062 0.00033 1.02367 D46 -1.23412 0.00000 -0.00087 0.00062 -0.00025 -1.23437 D47 0.92991 -0.00005 0.00020 -0.00246 -0.00226 0.92765 D48 3.02517 0.00010 -0.00007 0.00019 0.00012 3.02529 D49 -1.25264 0.00011 -0.00129 0.00688 0.00559 -1.24705 D50 2.92204 -0.00006 -0.00138 0.00662 0.00524 2.92728 D51 0.89254 0.00007 -0.00163 0.00829 0.00666 0.89919 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.041013 0.001800 NO RMS Displacement 0.010571 0.001200 NO Predicted change in Energy=-1.654672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.092906 -1.751476 1.341160 2 6 0 2.543219 -0.810883 1.025632 3 1 0 2.682413 -0.178871 1.902737 4 1 0 3.518989 -1.026239 0.592050 5 6 0 1.656125 -0.120084 -0.000314 6 6 0 0.265729 0.116598 0.611051 7 1 0 0.386012 0.702463 1.526900 8 1 0 -0.131067 -0.856674 0.904440 9 6 0 -0.739016 0.816424 -0.296817 10 1 0 -0.850385 0.285862 -1.245222 11 1 0 -0.407332 1.829456 -0.533412 12 6 0 -2.116398 0.935883 0.322136 13 1 0 -2.078069 1.372412 1.319971 14 1 0 -2.796480 1.508401 -0.306484 15 6 0 2.303666 1.181256 -0.469610 16 1 0 2.367694 1.903139 0.345793 17 1 0 1.735737 1.640138 -1.280918 18 1 0 3.309612 0.982526 -0.836943 19 8 0 1.568044 -1.036375 -1.090924 20 1 0 1.103151 -0.620855 -1.817581 21 8 0 -2.724421 -0.360732 0.536760 22 8 0 -3.079090 -0.913406 -0.585998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089521 0.000000 3 H 1.770868 1.090013 0.000000 4 H 1.766592 1.089265 1.770817 0.000000 5 C 2.156796 1.522072 2.162944 2.154594 0.000000 6 C 2.713178 2.493804 2.756105 3.448208 1.537200 7 H 2.994963 2.682356 2.488265 3.698365 2.149920 8 H 2.436689 2.677422 3.061320 3.667321 2.134291 9 C 4.158950 3.894878 4.187461 4.723992 2.588757 10 H 4.416229 4.228023 4.754607 4.918191 2.827929 11 H 4.752714 4.255322 4.417548 4.983739 2.888383 12 C 5.096916 5.025747 5.173931 5.973304 3.930772 13 H 5.211158 5.119543 5.040664 6.132737 4.232600 14 H 6.103083 5.972102 6.143762 6.864176 4.750936 15 C 3.453147 2.502349 2.760692 2.734441 1.527428 16 H 3.797693 2.803373 2.618756 3.157115 2.172453 17 H 4.301850 3.461171 3.786905 3.714507 2.178226 18 H 3.701253 2.696824 3.041063 2.474065 2.156321 19 O 2.588800 2.341286 3.307436 2.576565 1.427157 20 H 3.497937 3.192768 4.065733 3.436122 1.964437 21 O 5.078176 5.309394 5.579679 6.279023 4.419903 22 O 5.582638 5.849635 6.318881 6.703370 4.836801 6 7 8 9 10 6 C 0.000000 7 H 1.093840 0.000000 8 H 1.091230 1.756626 0.000000 9 C 1.524302 2.145838 2.147528 0.000000 10 H 2.172581 3.063804 2.538474 1.092415 0.000000 11 H 2.167185 2.478789 3.059254 1.091891 1.756603 12 C 2.535593 2.787113 2.737495 1.514778 2.117056 13 H 2.751914 2.561903 2.988697 2.171679 3.044341 14 H 3.486561 3.760198 3.763554 2.170733 2.482562 15 C 2.540573 2.809394 3.459638 3.069345 3.369176 16 H 2.771343 2.600711 3.764632 3.353438 3.937378 17 H 2.839303 3.253435 3.807206 2.787717 2.919481 18 H 3.480193 3.770097 4.272393 4.087875 4.237642 19 O 2.433534 3.357642 2.626927 3.063657 2.760601 20 H 2.672707 3.667562 2.998049 2.787843 2.228460 21 O 3.028921 3.433009 2.665827 2.454054 2.665624 22 O 3.698872 4.368330 3.303856 2.924360 2.615329 11 12 13 14 15 11 H 0.000000 12 C 2.109821 0.000000 13 H 2.536786 1.089818 0.000000 14 H 2.421281 1.088784 1.783245 0.000000 15 C 2.788144 4.497114 4.736956 5.113231 0.000000 16 H 2.911907 4.587289 4.582085 5.220151 1.090915 17 H 2.277576 4.231395 4.624005 4.637658 1.091484 18 H 3.824277 5.548624 5.816477 6.151609 1.089199 19 O 3.525041 4.411536 4.990873 5.112758 2.417655 20 H 3.151931 4.167411 4.892597 4.693002 2.550660 21 O 3.363197 1.448090 2.008725 2.051806 5.354640 22 O 3.829406 2.274061 3.140020 2.454210 5.777129 16 17 18 19 20 16 H 0.000000 17 H 1.764859 0.000000 18 H 1.770199 1.762569 0.000000 19 O 3.368135 2.688482 2.678344 0.000000 20 H 3.556656 2.408373 2.898440 0.957503 0.000000 21 O 5.575949 5.215405 6.332532 4.640162 4.501210 22 O 6.202307 5.494184 6.668812 4.676101 4.369613 21 22 21 O 0.000000 22 O 1.300702 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090602 -1.734971 1.355982 2 6 0 2.538371 -0.795897 1.032406 3 1 0 2.676170 -0.156163 1.904117 4 1 0 3.514573 -1.012354 0.600349 5 6 0 1.649181 -0.116074 0.000958 6 6 0 0.258350 0.122125 0.610741 7 1 0 0.377370 0.715991 1.521589 8 1 0 -0.135822 -0.849672 0.912437 9 6 0 -0.748479 0.811664 -0.302673 10 1 0 -0.858739 0.272848 -1.246543 11 1 0 -0.419506 1.823529 -0.547891 12 6 0 -2.125989 0.932741 0.315681 13 1 0 -2.088509 1.377754 1.309794 14 1 0 -2.807743 1.498173 -0.317524 15 6 0 2.293192 1.182952 -0.479478 16 1 0 2.355573 1.911838 0.329800 17 1 0 1.723834 1.633506 -1.294444 18 1 0 3.299546 0.983757 -0.845438 19 8 0 1.563174 -1.041739 -1.081872 20 1 0 1.096988 -0.633565 -1.811857 21 8 0 -2.730567 -0.363600 0.541403 22 8 0 -3.084118 -0.926629 -0.576554 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0400259 0.7523216 0.7219168 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4082177299 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.3935595798 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001697 -0.000283 -0.000741 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044967741 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000055915 -0.000063985 0.000002631 2 6 -0.000047463 0.000054815 -0.000115444 3 1 -0.000017620 0.000055600 0.000018806 4 1 0.000052754 -0.000015632 -0.000066186 5 6 0.000016988 -0.000055132 -0.000263980 6 6 -0.000105239 0.000112626 0.000123241 7 1 -0.000002981 0.000053287 0.000062108 8 1 0.000022193 -0.000071512 0.000001079 9 6 -0.000049166 -0.000091758 -0.000077791 10 1 0.000037082 -0.000037885 -0.000069174 11 1 -0.000094860 0.000047222 0.000039339 12 6 0.000077754 -0.000147271 -0.000080096 13 1 -0.000025531 -0.000037417 0.000067533 14 1 -0.000011138 0.000092761 -0.000091547 15 6 0.000026512 -0.000029172 0.000028589 16 1 -0.000016598 0.000024518 0.000061913 17 1 0.000004244 -0.000020549 -0.000052309 18 1 0.000093082 -0.000048576 0.000009883 19 8 0.000073546 -0.000082879 0.000341612 20 1 -0.000050722 0.000175635 -0.000098084 21 8 0.000140312 0.000221828 0.000694603 22 8 -0.000067235 -0.000136523 -0.000536726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694603 RMS 0.000141013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539124 RMS 0.000086884 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-05 DEPred=-1.65D-05 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 5.1246D-01 1.7020D-01 Trust test= 7.37D-01 RLast= 5.67D-02 DXMaxT set to 3.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00249 0.00288 0.00349 0.00371 0.00446 Eigenvalues --- 0.00771 0.01084 0.03332 0.03520 0.04308 Eigenvalues --- 0.04765 0.04808 0.04867 0.05345 0.05436 Eigenvalues --- 0.05574 0.05592 0.05670 0.06150 0.06753 Eigenvalues --- 0.08475 0.08726 0.11746 0.12207 0.12483 Eigenvalues --- 0.13898 0.15942 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16115 0.16325 0.17020 Eigenvalues --- 0.21767 0.22055 0.23084 0.26519 0.28329 Eigenvalues --- 0.28731 0.29623 0.29823 0.30533 0.33781 Eigenvalues --- 0.33975 0.34029 0.34096 0.34149 0.34216 Eigenvalues --- 0.34254 0.34313 0.34326 0.34352 0.34359 Eigenvalues --- 0.34499 0.37127 0.39146 0.53962 0.56278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.71725867D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76970 0.20838 0.02192 Iteration 1 RMS(Cart)= 0.00574849 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 0.00008 -0.00014 0.00042 0.00029 2.05919 R2 2.05983 0.00004 -0.00011 0.00031 0.00020 2.06002 R3 2.05841 0.00008 -0.00010 0.00035 0.00025 2.05867 R4 2.87630 -0.00016 -0.00051 0.00040 -0.00011 2.87619 R5 2.90489 0.00013 -0.00024 0.00061 0.00037 2.90525 R6 2.88642 -0.00003 -0.00055 0.00077 0.00022 2.88664 R7 2.69694 -0.00025 0.00033 -0.00095 -0.00061 2.69632 R8 2.06706 0.00008 -0.00010 0.00038 0.00028 2.06734 R9 2.06213 0.00006 -0.00017 0.00043 0.00026 2.06238 R10 2.88051 -0.00001 -0.00025 0.00033 0.00008 2.88059 R11 2.06436 0.00007 -0.00014 0.00042 0.00029 2.06465 R12 2.06338 0.00001 -0.00016 0.00033 0.00017 2.06354 R13 2.86252 -0.00008 -0.00052 0.00062 0.00011 2.86262 R14 2.05946 0.00005 -0.00010 0.00028 0.00018 2.05963 R15 2.05750 0.00011 -0.00027 0.00069 0.00043 2.05793 R16 2.73649 -0.00008 0.00043 -0.00080 -0.00037 2.73613 R17 2.06153 0.00006 -0.00009 0.00031 0.00022 2.06175 R18 2.06261 0.00003 -0.00020 0.00043 0.00023 2.06284 R19 2.05829 0.00009 -0.00012 0.00043 0.00031 2.05860 R20 1.80942 0.00018 -0.00012 0.00050 0.00038 1.80980 R21 2.45797 0.00054 0.00062 -0.00014 0.00048 2.45845 A1 1.89685 0.00004 0.00014 -0.00002 0.00012 1.89697 A2 1.89109 0.00003 0.00013 -0.00009 0.00004 1.89112 A3 1.92424 -0.00003 -0.00022 0.00020 -0.00002 1.92422 A4 1.89710 0.00004 0.00011 0.00008 0.00019 1.89729 A5 1.93228 -0.00004 -0.00006 -0.00009 -0.00015 1.93213 A6 1.92146 -0.00004 -0.00009 -0.00007 -0.00017 1.92129 A7 1.90600 -0.00003 -0.00004 -0.00012 -0.00016 1.90584 A8 1.92484 -0.00009 -0.00020 0.00000 -0.00020 1.92464 A9 1.83348 0.00001 -0.00035 0.00011 -0.00024 1.83324 A10 1.95462 0.00015 0.00070 -0.00018 0.00051 1.95514 A11 1.92512 -0.00005 0.00005 -0.00030 -0.00026 1.92486 A12 1.91599 0.00000 -0.00022 0.00051 0.00029 1.91628 A13 1.89231 0.00003 0.00009 0.00060 0.00069 1.89300 A14 1.87392 -0.00008 -0.00021 -0.00065 -0.00086 1.87306 A15 2.01531 0.00005 0.00038 -0.00068 -0.00030 2.01501 A16 1.86772 0.00001 0.00008 0.00002 0.00010 1.86782 A17 1.90208 0.00000 0.00003 0.00067 0.00069 1.90278 A18 1.90703 -0.00002 -0.00039 0.00008 -0.00031 1.90672 A19 1.94046 -0.00001 0.00007 -0.00016 -0.00009 1.94036 A20 1.93347 0.00009 0.00019 0.00015 0.00035 1.93382 A21 1.97382 -0.00009 -0.00013 -0.00024 -0.00037 1.97346 A22 1.86863 -0.00001 0.00022 -0.00015 0.00008 1.86871 A23 1.87585 0.00006 -0.00033 0.00084 0.00051 1.87636 A24 1.86668 -0.00004 -0.00002 -0.00044 -0.00046 1.86622 A25 1.95382 0.00007 0.00008 0.00033 0.00040 1.95423 A26 1.95360 -0.00008 0.00015 -0.00067 -0.00052 1.95308 A27 1.95168 -0.00001 -0.00048 0.00062 0.00015 1.95183 A28 1.91768 0.00002 0.00038 -0.00037 0.00001 1.91769 A29 1.81081 -0.00006 0.00015 -0.00085 -0.00070 1.81012 A30 1.86934 0.00007 -0.00029 0.00096 0.00067 1.87001 A31 1.93800 -0.00003 -0.00014 0.00008 -0.00006 1.93794 A32 1.94548 0.00001 0.00009 -0.00012 -0.00002 1.94546 A33 1.91740 -0.00005 -0.00025 0.00009 -0.00017 1.91724 A34 1.88380 0.00003 0.00018 -0.00002 0.00016 1.88397 A35 1.89506 0.00003 0.00006 -0.00005 0.00001 1.89507 A36 1.88240 0.00002 0.00007 0.00001 0.00009 1.88248 A37 1.90847 -0.00018 -0.00067 0.00008 -0.00060 1.90787 A38 1.94659 -0.00034 -0.00035 -0.00085 -0.00119 1.94540 D1 1.01166 -0.00006 -0.00010 -0.00102 -0.00113 1.01054 D2 -3.11654 0.00004 0.00061 -0.00133 -0.00072 -3.11727 D3 -1.05310 0.00001 0.00005 -0.00067 -0.00062 -1.05372 D4 -1.08793 -0.00006 -0.00010 -0.00107 -0.00117 -1.08910 D5 1.06705 0.00004 0.00061 -0.00138 -0.00076 1.06629 D6 3.13049 0.00001 0.00005 -0.00071 -0.00066 3.12983 D7 3.09717 -0.00007 -0.00014 -0.00106 -0.00120 3.09597 D8 -1.03104 0.00004 0.00057 -0.00137 -0.00080 -1.03183 D9 1.03240 0.00001 0.00001 -0.00070 -0.00069 1.03171 D10 0.99304 0.00001 0.00302 0.00489 0.00791 1.00095 D11 -1.01924 0.00002 0.00298 0.00491 0.00789 -1.01135 D12 3.13234 0.00007 0.00339 0.00575 0.00914 3.14148 D13 -1.14418 0.00004 0.00284 0.00509 0.00793 -1.13625 D14 3.12673 0.00005 0.00280 0.00511 0.00791 3.13464 D15 0.99512 0.00010 0.00321 0.00595 0.00916 1.00428 D16 2.99955 -0.00003 0.00260 0.00478 0.00738 3.00693 D17 0.98727 -0.00002 0.00257 0.00479 0.00736 0.99463 D18 -1.14434 0.00004 0.00298 0.00564 0.00862 -1.13572 D19 -1.14430 -0.00002 -0.00228 -0.00116 -0.00344 -1.14774 D20 3.03781 -0.00004 -0.00248 -0.00111 -0.00359 3.03422 D21 0.95227 -0.00003 -0.00246 -0.00111 -0.00357 0.94869 D22 0.98216 -0.00002 -0.00200 -0.00144 -0.00344 0.97872 D23 -1.11892 -0.00004 -0.00219 -0.00139 -0.00359 -1.12251 D24 3.07873 -0.00004 -0.00218 -0.00139 -0.00357 3.07516 D25 3.12680 0.00002 -0.00162 -0.00159 -0.00320 3.12359 D26 1.02572 -0.00001 -0.00181 -0.00154 -0.00335 1.02236 D27 -1.05982 0.00000 -0.00180 -0.00154 -0.00334 -1.06316 D28 -3.02947 0.00004 -0.00124 0.00378 0.00255 -3.02692 D29 1.20190 0.00010 -0.00102 0.00402 0.00300 1.20490 D30 -0.96006 -0.00005 -0.00178 0.00410 0.00232 -0.95774 D31 0.95941 -0.00006 -0.00075 -0.00470 -0.00545 0.95396 D32 -1.11619 -0.00011 -0.00120 -0.00451 -0.00571 -1.12190 D33 3.07164 -0.00005 -0.00122 -0.00389 -0.00511 3.06652 D34 3.09350 0.00001 -0.00034 -0.00388 -0.00422 3.08928 D35 1.01790 -0.00003 -0.00079 -0.00369 -0.00448 1.01342 D36 -1.07746 0.00002 -0.00081 -0.00307 -0.00388 -1.08134 D37 -1.15439 0.00002 -0.00045 -0.00344 -0.00388 -1.15827 D38 3.05319 -0.00002 -0.00090 -0.00325 -0.00414 3.04905 D39 0.95784 0.00003 -0.00091 -0.00263 -0.00355 0.95429 D40 0.89877 0.00000 0.00004 -0.00035 -0.00031 0.89847 D41 3.06080 0.00001 0.00070 -0.00109 -0.00039 3.06041 D42 -1.12475 0.00004 0.00010 0.00011 0.00021 -1.12454 D43 3.04719 -0.00002 -0.00020 -0.00010 -0.00030 3.04689 D44 -1.07397 -0.00002 0.00047 -0.00085 -0.00038 -1.07435 D45 1.02367 0.00001 -0.00013 0.00035 0.00022 1.02389 D46 -1.23437 -0.00002 -0.00011 -0.00008 -0.00019 -1.23456 D47 0.92765 -0.00001 0.00056 -0.00083 -0.00027 0.92738 D48 3.02529 0.00002 -0.00004 0.00037 0.00033 3.02562 D49 -1.24705 0.00006 -0.00153 0.00486 0.00333 -1.24372 D50 2.92728 0.00002 -0.00147 0.00466 0.00320 2.93048 D51 0.89919 0.00000 -0.00184 0.00507 0.00323 0.90242 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.020169 0.001800 NO RMS Displacement 0.005752 0.001200 NO Predicted change in Energy=-3.351315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.086426 -1.753155 1.338437 2 6 0 2.540602 -0.814056 1.023467 3 1 0 2.683680 -0.183569 1.901176 4 1 0 3.514891 -1.033233 0.588137 5 6 0 1.655318 -0.118065 -0.000447 6 6 0 0.266172 0.122509 0.612722 7 1 0 0.387965 0.713136 1.525483 8 1 0 -0.129739 -0.849567 0.911726 9 6 0 -0.740409 0.816629 -0.297563 10 1 0 -0.849640 0.282913 -1.244619 11 1 0 -0.412229 1.830259 -0.536879 12 6 0 -2.118179 0.933645 0.321133 13 1 0 -2.081561 1.372942 1.317920 14 1 0 -2.799677 1.502723 -0.309465 15 6 0 2.307857 1.181523 -0.468049 16 1 0 2.372373 1.903010 0.347824 17 1 0 1.743023 1.642326 -1.280594 18 1 0 3.314132 0.979639 -0.833241 19 8 0 1.562677 -1.032258 -1.092015 20 1 0 1.100619 -0.612544 -1.818335 21 8 0 -2.722150 -0.363951 0.539913 22 8 0 -3.071112 -0.921897 -0.582322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089674 0.000000 3 H 1.771154 1.090118 0.000000 4 H 1.766848 1.089399 1.771133 0.000000 5 C 2.156845 1.522015 2.162866 2.154524 0.000000 6 C 2.712582 2.493771 2.756472 3.448263 1.537394 7 H 3.000391 2.686667 2.493096 3.702174 2.150708 8 H 2.431037 2.672914 3.055796 3.663574 2.133913 9 C 4.155873 3.894777 4.190374 4.723774 2.588715 10 H 4.408881 4.223896 4.753733 4.913285 2.825520 11 H 4.754045 4.259847 4.425412 4.988739 2.891103 12 C 5.092396 5.025133 5.177117 5.972552 3.930494 13 H 5.210088 5.121919 5.046824 6.135352 4.233847 14 H 6.098386 5.971829 6.147984 6.863711 4.750729 15 C 3.453224 2.502224 2.760062 2.734521 1.527543 16 H 3.798765 2.804860 2.619852 3.159845 2.172603 17 H 4.301923 3.461018 3.787135 3.713528 2.178405 18 H 3.700217 2.695005 3.037689 2.472301 2.156423 19 O 2.588648 2.340772 3.306979 2.575665 1.426832 20 H 3.498288 3.192178 4.065079 3.434646 1.963904 21 O 5.068524 5.304053 5.577506 6.273034 4.417543 22 O 5.566013 5.837938 6.311142 6.690127 4.829479 6 7 8 9 10 6 C 0.000000 7 H 1.093987 0.000000 8 H 1.091367 1.756917 0.000000 9 C 1.524345 2.146494 2.147442 0.000000 10 H 2.172667 3.064348 2.539801 1.092566 0.000000 11 H 2.167538 2.478228 3.059367 1.091980 1.756845 12 C 2.535369 2.789236 2.735422 1.514835 2.117598 13 H 2.751861 2.564564 2.985658 2.172086 3.045062 14 H 3.486380 3.761854 3.762066 2.170587 2.482960 15 C 2.541270 2.807052 3.459911 3.074759 3.373478 16 H 2.770638 2.596258 3.762344 3.359488 3.942329 17 H 2.841756 3.251714 3.810910 2.795633 2.927662 18 H 3.480738 3.767898 4.272136 4.093022 4.241657 19 O 2.433215 3.358220 2.629187 3.058389 2.751769 20 H 2.673321 3.666937 3.003863 2.782925 2.221375 21 O 3.028534 3.435737 2.663581 2.454065 2.666324 22 O 3.695454 4.368225 3.299861 2.921598 2.612497 11 12 13 14 15 11 H 0.000000 12 C 2.109589 0.000000 13 H 2.536945 1.089912 0.000000 14 H 2.420517 1.089010 1.783512 0.000000 15 C 2.797224 4.502671 4.742712 5.120080 0.000000 16 H 2.922670 4.594065 4.589072 5.228992 1.091033 17 H 2.287693 4.239886 4.631662 4.647440 1.091608 18 H 3.833686 5.553799 5.822000 6.158458 1.089363 19 O 3.521709 4.405730 4.987308 5.105745 2.417738 20 H 3.146129 4.162774 4.889226 4.686507 2.549387 21 O 3.363001 1.447896 2.008096 2.052298 5.357747 22 O 3.827021 2.273180 3.139493 2.454976 5.776742 16 17 18 19 20 16 H 0.000000 17 H 1.765158 0.000000 18 H 1.770434 1.762856 0.000000 19 O 3.368166 2.687282 2.679979 0.000000 20 H 3.554942 2.405471 2.899154 0.957705 0.000000 21 O 5.579442 5.222755 6.334626 4.633526 4.498522 22 O 6.202966 5.498974 6.667093 4.663042 4.361968 21 22 21 O 0.000000 22 O 1.300956 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.080653 -1.741953 1.350170 2 6 0 2.533716 -0.804215 1.029591 3 1 0 2.675666 -0.168161 1.903457 4 1 0 3.508442 -1.024793 0.595948 5 6 0 1.647885 -0.115684 0.001117 6 6 0 0.258213 0.126841 0.612322 7 1 0 0.378918 0.723224 1.521478 8 1 0 -0.136537 -0.843895 0.917158 9 6 0 -0.748954 0.814042 -0.302555 10 1 0 -0.857159 0.274374 -1.246351 11 1 0 -0.422010 1.826609 -0.547984 12 6 0 -2.127090 0.933060 0.314940 13 1 0 -2.091393 1.378522 1.309021 14 1 0 -2.809108 1.497364 -0.319376 15 6 0 2.298895 1.181856 -0.474239 16 1 0 2.362186 1.908426 0.337206 17 1 0 1.733745 1.636921 -1.289794 18 1 0 3.305558 0.979044 -0.837841 19 8 0 1.556814 -1.036687 -1.084844 20 1 0 1.094465 -0.622047 -1.813888 21 8 0 -2.729449 -0.363953 0.541483 22 8 0 -3.077291 -0.929239 -0.577420 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0377014 0.7534786 0.7228061 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4854742228 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4708180549 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001132 0.000133 0.000271 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044970747 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001270 0.000025340 -0.000022878 2 6 0.000005325 0.000041278 -0.000016520 3 1 -0.000013999 -0.000002646 -0.000012114 4 1 -0.000016267 0.000013368 -0.000007894 5 6 0.000031396 -0.000000085 -0.000072756 6 6 -0.000042152 -0.000007769 0.000061372 7 1 -0.000000530 -0.000008893 -0.000036359 8 1 -0.000009268 0.000023511 -0.000023540 9 6 0.000020627 0.000009083 -0.000013477 10 1 -0.000020517 0.000007216 0.000081099 11 1 -0.000018345 0.000005141 0.000018417 12 6 0.000069180 0.000019469 0.000005069 13 1 0.000032768 0.000018613 -0.000017425 14 1 0.000017016 -0.000026204 0.000019734 15 6 -0.000012234 -0.000021963 0.000028839 16 1 -0.000009782 -0.000033431 -0.000010242 17 1 -0.000013888 -0.000016966 0.000018702 18 1 -0.000012526 -0.000007171 0.000008022 19 8 -0.000031181 -0.000021411 0.000031274 20 1 0.000066061 0.000020730 0.000021558 21 8 0.000072371 0.000180973 0.000266545 22 8 -0.000115327 -0.000218183 -0.000327426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327426 RMS 0.000070057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406233 RMS 0.000047635 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.01D-06 DEPred=-3.35D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.1246D-01 9.3117D-02 Trust test= 8.97D-01 RLast= 3.10D-02 DXMaxT set to 3.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00256 0.00287 0.00349 0.00412 0.00448 Eigenvalues --- 0.00695 0.01032 0.03424 0.03525 0.04311 Eigenvalues --- 0.04765 0.04802 0.04904 0.05346 0.05439 Eigenvalues --- 0.05575 0.05593 0.05671 0.06156 0.06818 Eigenvalues --- 0.08463 0.08747 0.11737 0.12181 0.12501 Eigenvalues --- 0.14111 0.15948 0.15997 0.16000 0.16000 Eigenvalues --- 0.16005 0.16027 0.16130 0.16179 0.17122 Eigenvalues --- 0.21710 0.22082 0.23154 0.26953 0.28540 Eigenvalues --- 0.29014 0.29586 0.30421 0.31139 0.33838 Eigenvalues --- 0.33961 0.34027 0.34144 0.34172 0.34250 Eigenvalues --- 0.34299 0.34319 0.34346 0.34359 0.34448 Eigenvalues --- 0.35148 0.37418 0.38860 0.52667 0.57533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.07512786D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87090 0.09185 0.02682 0.01044 Iteration 1 RMS(Cart)= 0.00107792 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00003 -0.00005 0.00005 -0.00001 2.05918 R2 2.06002 -0.00001 -0.00004 0.00005 0.00001 2.06004 R3 2.05867 -0.00001 -0.00005 0.00007 0.00002 2.05869 R4 2.87619 -0.00009 -0.00008 -0.00017 -0.00025 2.87594 R5 2.90525 0.00001 -0.00013 0.00027 0.00014 2.90540 R6 2.88664 -0.00010 -0.00014 -0.00009 -0.00023 2.88641 R7 2.69632 -0.00004 0.00015 -0.00036 -0.00021 2.69611 R8 2.06734 -0.00004 -0.00005 0.00002 -0.00003 2.06730 R9 2.06238 -0.00002 -0.00006 0.00005 0.00000 2.06238 R10 2.88059 -0.00006 -0.00007 -0.00006 -0.00013 2.88046 R11 2.06465 -0.00007 -0.00005 -0.00007 -0.00012 2.06453 R12 2.06354 0.00000 -0.00004 0.00007 0.00003 2.06357 R13 2.86262 -0.00009 -0.00011 -0.00010 -0.00021 2.86241 R14 2.05963 -0.00001 -0.00004 0.00006 0.00003 2.05966 R15 2.05793 -0.00004 -0.00010 0.00010 0.00001 2.05794 R16 2.73613 0.00004 0.00014 -0.00011 0.00002 2.73615 R17 2.06175 -0.00003 -0.00004 0.00001 -0.00003 2.06172 R18 2.06284 -0.00001 -0.00005 0.00007 0.00002 2.06286 R19 2.05860 -0.00001 -0.00005 0.00009 0.00004 2.05863 R20 1.80980 -0.00004 -0.00006 0.00008 0.00002 1.80982 R21 2.45845 0.00041 0.00009 0.00056 0.00065 2.45911 A1 1.89697 0.00001 0.00002 0.00007 0.00009 1.89706 A2 1.89112 0.00002 0.00002 0.00005 0.00007 1.89119 A3 1.92422 -0.00002 -0.00004 -0.00007 -0.00011 1.92411 A4 1.89729 0.00002 0.00000 0.00013 0.00013 1.89742 A5 1.93213 -0.00001 0.00001 -0.00006 -0.00005 1.93208 A6 1.92129 -0.00002 -0.00001 -0.00011 -0.00012 1.92117 A7 1.90584 0.00001 0.00003 -0.00004 -0.00001 1.90583 A8 1.92464 -0.00001 0.00002 -0.00028 -0.00026 1.92438 A9 1.83324 -0.00001 -0.00003 -0.00002 -0.00004 1.83319 A10 1.95514 -0.00003 0.00003 -0.00016 -0.00013 1.95501 A11 1.92486 0.00003 0.00003 0.00028 0.00031 1.92517 A12 1.91628 0.00001 -0.00008 0.00022 0.00014 1.91642 A13 1.89300 0.00000 -0.00008 0.00008 0.00000 1.89300 A14 1.87306 0.00002 0.00009 0.00001 0.00011 1.87316 A15 2.01501 -0.00003 0.00004 -0.00024 -0.00019 2.01481 A16 1.86782 0.00000 0.00002 0.00014 0.00016 1.86798 A17 1.90278 0.00000 -0.00008 0.00003 -0.00005 1.90273 A18 1.90672 0.00000 0.00000 0.00001 0.00001 1.90673 A19 1.94036 0.00000 0.00002 -0.00007 -0.00004 1.94032 A20 1.93382 0.00001 -0.00001 0.00018 0.00017 1.93399 A21 1.97346 0.00002 0.00001 -0.00006 -0.00005 1.97340 A22 1.86871 0.00002 0.00003 0.00024 0.00027 1.86898 A23 1.87636 -0.00002 -0.00011 0.00000 -0.00011 1.87625 A24 1.86622 -0.00002 0.00006 -0.00028 -0.00022 1.86600 A25 1.95423 -0.00004 0.00000 -0.00014 -0.00014 1.95409 A26 1.95308 0.00000 0.00009 -0.00025 -0.00016 1.95291 A27 1.95183 0.00002 -0.00012 0.00031 0.00018 1.95201 A28 1.91769 0.00001 0.00009 -0.00011 -0.00002 1.91767 A29 1.81012 0.00003 0.00007 0.00011 0.00019 1.81030 A30 1.87001 -0.00002 -0.00013 0.00011 -0.00001 1.87000 A31 1.93794 -0.00002 -0.00002 -0.00012 -0.00014 1.93780 A32 1.94546 -0.00003 0.00001 -0.00015 -0.00015 1.94531 A33 1.91724 0.00000 -0.00002 0.00001 -0.00001 1.91723 A34 1.88397 0.00002 0.00001 0.00007 0.00008 1.88404 A35 1.89507 0.00001 0.00002 0.00007 0.00008 1.89515 A36 1.88248 0.00002 0.00002 0.00014 0.00016 1.88264 A37 1.90787 -0.00004 -0.00009 -0.00019 -0.00028 1.90760 A38 1.94540 0.00012 -0.00001 0.00027 0.00026 1.94565 D1 1.01054 0.00002 0.00013 0.00080 0.00093 1.01146 D2 -3.11727 0.00000 0.00020 0.00039 0.00059 -3.11668 D3 -1.05372 -0.00001 0.00010 0.00050 0.00060 -1.05312 D4 -1.08910 0.00002 0.00013 0.00079 0.00092 -1.08818 D5 1.06629 -0.00001 0.00020 0.00038 0.00058 1.06687 D6 3.12983 -0.00001 0.00010 0.00049 0.00059 3.13042 D7 3.09597 0.00002 0.00013 0.00074 0.00087 3.09684 D8 -1.03183 -0.00001 0.00020 0.00033 0.00053 -1.03130 D9 1.03171 -0.00001 0.00010 0.00045 0.00054 1.03226 D10 1.00095 0.00000 -0.00054 -0.00091 -0.00146 0.99949 D11 -1.01135 -0.00002 -0.00058 -0.00112 -0.00170 -1.01305 D12 3.14148 -0.00002 -0.00068 -0.00098 -0.00166 3.13982 D13 -1.13625 0.00001 -0.00061 -0.00042 -0.00103 -1.13728 D14 3.13464 0.00000 -0.00065 -0.00063 -0.00127 3.13336 D15 1.00428 0.00000 -0.00074 -0.00049 -0.00123 1.00305 D16 3.00693 0.00000 -0.00055 -0.00080 -0.00135 3.00558 D17 0.99463 -0.00001 -0.00058 -0.00100 -0.00159 0.99305 D18 -1.13572 -0.00001 -0.00068 -0.00087 -0.00155 -1.13727 D19 -1.14774 0.00000 0.00019 -0.00004 0.00015 -1.14759 D20 3.03422 0.00000 0.00019 0.00006 0.00025 3.03447 D21 0.94869 0.00000 0.00018 -0.00003 0.00016 0.94885 D22 0.97872 -0.00001 0.00027 -0.00040 -0.00013 0.97859 D23 -1.12251 0.00000 0.00026 -0.00030 -0.00004 -1.12254 D24 3.07516 -0.00001 0.00025 -0.00038 -0.00013 3.07503 D25 3.12359 0.00001 0.00026 0.00001 0.00027 3.12387 D26 1.02236 0.00002 0.00026 0.00011 0.00037 1.02273 D27 -1.06316 0.00001 0.00025 0.00003 0.00028 -1.06288 D28 -3.02692 0.00004 -0.00060 0.00376 0.00316 -3.02376 D29 1.20490 0.00002 -0.00063 0.00368 0.00305 1.20795 D30 -0.95774 0.00003 -0.00063 0.00353 0.00291 -0.95483 D31 0.95396 0.00003 0.00068 -0.00031 0.00037 0.95433 D32 -1.12190 0.00000 0.00063 -0.00068 -0.00005 -1.12195 D33 3.06652 0.00001 0.00056 -0.00041 0.00016 3.06668 D34 3.08928 0.00001 0.00055 -0.00036 0.00019 3.08948 D35 1.01342 -0.00002 0.00050 -0.00073 -0.00023 1.01320 D36 -1.08134 -0.00001 0.00043 -0.00045 -0.00002 -1.08136 D37 -1.15827 0.00001 0.00053 -0.00017 0.00036 -1.15791 D38 3.04905 -0.00001 0.00048 -0.00054 -0.00006 3.04899 D39 0.95429 0.00000 0.00041 -0.00027 0.00015 0.95444 D40 0.89847 0.00002 -0.00001 0.00002 0.00001 0.89848 D41 3.06041 0.00000 0.00017 -0.00041 -0.00024 3.06017 D42 -1.12454 -0.00001 -0.00002 -0.00023 -0.00025 -1.12479 D43 3.04689 0.00001 -0.00006 -0.00010 -0.00016 3.04674 D44 -1.07435 -0.00001 0.00012 -0.00053 -0.00041 -1.07476 D45 1.02389 -0.00002 -0.00007 -0.00035 -0.00042 1.02347 D46 -1.23456 0.00001 -0.00004 0.00003 -0.00001 -1.23457 D47 0.92738 0.00000 0.00014 -0.00040 -0.00026 0.92712 D48 3.02562 -0.00001 -0.00005 -0.00022 -0.00027 3.02535 D49 -1.24372 0.00000 -0.00075 0.00235 0.00160 -1.24212 D50 2.93048 0.00002 -0.00073 0.00229 0.00156 2.93204 D51 0.90242 0.00000 -0.00081 0.00231 0.00150 0.90392 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004532 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-5.102727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.087423 -1.752929 1.338594 2 6 0 2.540781 -0.813444 1.023612 3 1 0 2.683017 -0.182602 1.901210 4 1 0 3.515330 -1.031695 0.588369 5 6 0 1.655050 -0.118616 -0.000511 6 6 0 0.265887 0.121839 0.612856 7 1 0 0.387795 0.711893 1.525953 8 1 0 -0.130383 -0.850324 0.911099 9 6 0 -0.740260 0.816899 -0.297075 10 1 0 -0.849720 0.283691 -1.244317 11 1 0 -0.411884 1.830653 -0.535667 12 6 0 -2.117926 0.934053 0.321554 13 1 0 -2.081057 1.372738 1.318617 14 1 0 -2.798962 1.504023 -0.308742 15 6 0 2.306981 1.180971 -0.468572 16 1 0 2.371204 1.902648 0.347135 17 1 0 1.741732 1.641206 -1.281165 18 1 0 3.313321 0.979348 -0.833783 19 8 0 1.562935 -1.033420 -1.091466 20 1 0 1.103018 -0.613227 -1.818881 21 8 0 -2.722772 -0.363329 0.539272 22 8 0 -3.070473 -0.921415 -0.583685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089669 0.000000 3 H 1.771213 1.090124 0.000000 4 H 1.766899 1.089411 1.771229 0.000000 5 C 2.156647 1.521884 2.162718 2.154328 0.000000 6 C 2.712829 2.493715 2.755913 3.448205 1.537470 7 H 2.999864 2.685953 2.491783 3.701437 2.150762 8 H 2.432306 2.673786 3.056369 3.664460 2.134058 9 C 4.156347 3.894542 4.189306 4.723489 2.588561 10 H 4.409769 4.224062 4.753104 4.913516 2.825381 11 H 4.754099 4.259205 4.423796 4.987935 2.891066 12 C 5.093054 5.024955 5.176029 5.972346 3.930291 13 H 5.210222 5.121308 5.045284 6.134663 4.233525 14 H 6.099034 5.971488 6.146599 6.863305 4.750389 15 C 3.452800 2.501793 2.759818 2.733701 1.527423 16 H 3.798258 2.804199 2.619283 3.158731 2.172382 17 H 4.301487 3.460604 3.786792 3.712843 2.178201 18 H 3.699647 2.694594 3.037696 2.471359 2.156323 19 O 2.588045 2.340540 3.306748 2.575596 1.426721 20 H 3.498232 3.191711 4.064593 3.433544 1.963632 21 O 5.070295 5.304920 5.577642 6.273997 4.417758 22 O 5.566908 5.837913 6.310562 6.690192 4.828576 6 7 8 9 10 6 C 0.000000 7 H 1.093971 0.000000 8 H 1.091366 1.757007 0.000000 9 C 1.524275 2.146385 2.147386 0.000000 10 H 2.172526 3.064180 2.539538 1.092501 0.000000 11 H 2.167608 2.478183 3.059414 1.091996 1.756980 12 C 2.535175 2.789008 2.735304 1.514725 2.117373 13 H 2.751544 2.564163 2.985499 2.171901 3.044806 14 H 3.486127 3.761515 3.761951 2.170376 2.482751 15 C 2.541125 2.807390 3.459826 3.073701 3.372189 16 H 2.770244 2.596425 3.762293 3.357837 3.940571 17 H 2.841463 3.252181 3.810322 2.794316 2.925719 18 H 3.480653 3.768102 4.272167 4.092183 4.240683 19 O 2.433448 3.358267 2.628900 3.059321 2.753007 20 H 2.674782 3.668161 3.005043 2.785467 2.224359 21 O 3.028678 3.435880 2.663814 2.454133 2.666111 22 O 3.694778 4.367823 3.299024 2.921262 2.611600 11 12 13 14 15 11 H 0.000000 12 C 2.109336 0.000000 13 H 2.536571 1.089926 0.000000 14 H 2.419984 1.089013 1.783514 0.000000 15 C 2.796215 4.501674 4.741908 5.118649 0.000000 16 H 2.920634 4.592507 4.587724 5.226825 1.091017 17 H 2.286858 4.238600 4.630837 4.645679 1.091618 18 H 3.832851 5.552954 5.821245 6.157188 1.089381 19 O 3.523029 4.406394 4.987662 5.106606 2.417671 20 H 3.148669 4.165335 4.891450 4.689213 2.547943 21 O 3.362924 1.447909 2.008259 2.052300 5.357148 22 O 3.826784 2.273667 3.140196 2.456025 5.774971 16 17 18 19 20 16 H 0.000000 17 H 1.765205 0.000000 18 H 1.770490 1.762980 0.000000 19 O 3.367992 2.687299 2.679830 0.000000 20 H 3.553808 2.404072 2.896922 0.957715 0.000000 21 O 5.578545 5.221489 6.334232 4.634179 4.501112 22 O 6.201097 5.496437 6.665454 4.662494 4.363337 21 22 21 O 0.000000 22 O 1.301303 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.082238 -1.738860 1.353204 2 6 0 2.534219 -0.801175 1.030967 3 1 0 2.675249 -0.163241 1.903619 4 1 0 3.509218 -1.021322 0.597692 5 6 0 1.647678 -0.115786 0.001201 6 6 0 0.257985 0.127320 0.612318 7 1 0 0.378740 0.724714 1.520784 8 1 0 -0.136854 -0.843085 0.918087 9 6 0 -0.749003 0.813651 -0.303292 10 1 0 -0.857391 0.272853 -1.246344 11 1 0 -0.422138 1.826010 -0.549755 12 6 0 -2.127010 0.933519 0.314059 13 1 0 -2.091079 1.380076 1.307655 14 1 0 -2.808766 1.497465 -0.320862 15 6 0 2.297714 1.181098 -0.476889 16 1 0 2.360606 1.909256 0.333142 17 1 0 1.731962 1.634059 -1.293210 18 1 0 3.304460 0.978177 -0.840257 19 8 0 1.557264 -1.039269 -1.082560 20 1 0 1.096884 -0.625515 -1.813366 21 8 0 -2.729900 -0.363050 0.541808 22 8 0 -3.076443 -0.930475 -0.576819 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0374860 0.7535687 0.7228720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4922658641 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4776075746 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000878 0.000010 -0.000079 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044971373 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010219 0.000018648 -0.000006502 2 6 0.000026075 0.000003202 0.000027513 3 1 -0.000002702 -0.000018839 -0.000010957 4 1 -0.000018891 0.000003869 0.000011756 5 6 0.000044911 0.000023867 0.000034038 6 6 -0.000001513 -0.000013376 -0.000001493 7 1 0.000004699 -0.000014068 -0.000025773 8 1 0.000003886 0.000022971 -0.000013558 9 6 0.000000781 0.000004365 -0.000002664 10 1 0.000003425 0.000005673 0.000032608 11 1 -0.000003599 -0.000018312 0.000009695 12 6 0.000003807 0.000017612 -0.000043441 13 1 0.000001174 -0.000012411 -0.000015628 14 1 0.000005476 -0.000020062 0.000024543 15 6 -0.000009960 0.000000133 -0.000017478 16 1 -0.000004673 -0.000016957 -0.000016961 17 1 0.000009594 0.000000490 0.000017512 18 1 -0.000023505 0.000006176 0.000009193 19 8 -0.000093716 0.000012263 -0.000035670 20 1 0.000054511 -0.000013241 0.000012264 21 8 0.000000905 0.000027152 0.000062089 22 8 -0.000010905 -0.000019155 -0.000051087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093716 RMS 0.000023665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054545 RMS 0.000013469 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.25D-07 DEPred=-5.10D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.82D-03 DXMaxT set to 3.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00285 0.00337 0.00407 0.00449 Eigenvalues --- 0.00517 0.00903 0.03425 0.03525 0.04406 Eigenvalues --- 0.04767 0.04790 0.04943 0.05353 0.05442 Eigenvalues --- 0.05574 0.05596 0.05669 0.06248 0.06990 Eigenvalues --- 0.08530 0.08759 0.11852 0.12178 0.12500 Eigenvalues --- 0.14107 0.15947 0.15973 0.16000 0.16001 Eigenvalues --- 0.16004 0.16016 0.16119 0.16741 0.17217 Eigenvalues --- 0.21644 0.22039 0.23582 0.26910 0.28542 Eigenvalues --- 0.28955 0.29717 0.30368 0.31951 0.33842 Eigenvalues --- 0.34009 0.34096 0.34144 0.34163 0.34250 Eigenvalues --- 0.34296 0.34340 0.34354 0.34364 0.34484 Eigenvalues --- 0.35299 0.37530 0.39249 0.54470 0.55991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.56406822D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31318 -0.26044 -0.03531 -0.01626 -0.00117 Iteration 1 RMS(Cart)= 0.00064982 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00002 0.00002 -0.00007 -0.00005 2.05913 R2 2.06004 -0.00002 0.00002 -0.00007 -0.00005 2.05999 R3 2.05869 -0.00002 0.00003 -0.00007 -0.00004 2.05864 R4 2.87594 0.00002 -0.00005 0.00009 0.00004 2.87599 R5 2.90540 -0.00002 0.00008 -0.00005 0.00003 2.90543 R6 2.88641 -0.00002 -0.00002 -0.00006 -0.00008 2.88633 R7 2.69611 0.00002 -0.00012 0.00001 -0.00011 2.69600 R8 2.06730 -0.00003 0.00001 -0.00010 -0.00009 2.06722 R9 2.06238 -0.00003 0.00003 -0.00009 -0.00006 2.06232 R10 2.88046 -0.00002 -0.00002 -0.00007 -0.00009 2.88038 R11 2.06453 -0.00003 -0.00001 -0.00011 -0.00012 2.06441 R12 2.06357 -0.00002 0.00003 -0.00007 -0.00004 2.06353 R13 2.86241 -0.00001 -0.00002 -0.00003 -0.00005 2.86236 R14 2.05966 -0.00002 0.00003 -0.00006 -0.00004 2.05962 R15 2.05794 -0.00003 0.00004 -0.00008 -0.00004 2.05790 R16 2.73615 0.00000 -0.00004 -0.00005 -0.00010 2.73606 R17 2.06172 -0.00002 0.00001 -0.00009 -0.00008 2.06165 R18 2.06286 -0.00002 0.00003 -0.00006 -0.00002 2.06283 R19 2.05863 -0.00003 0.00004 -0.00008 -0.00005 2.05859 R20 1.80982 -0.00004 0.00004 -0.00009 -0.00005 1.80977 R21 2.45911 0.00005 0.00019 0.00010 0.00029 2.45940 A1 1.89706 -0.00001 0.00002 -0.00006 -0.00003 1.89703 A2 1.89119 0.00000 0.00002 -0.00004 -0.00002 1.89117 A3 1.92411 0.00000 -0.00002 -0.00004 -0.00006 1.92406 A4 1.89742 0.00000 0.00004 0.00001 0.00005 1.89747 A5 1.93208 0.00001 -0.00002 0.00009 0.00007 1.93215 A6 1.92117 0.00000 -0.00004 0.00003 -0.00001 1.92116 A7 1.90583 0.00000 -0.00001 0.00003 0.00002 1.90585 A8 1.92438 0.00000 -0.00007 0.00010 0.00002 1.92440 A9 1.83319 0.00001 0.00000 0.00023 0.00023 1.83342 A10 1.95501 0.00000 -0.00007 -0.00006 -0.00013 1.95488 A11 1.92517 -0.00001 0.00008 -0.00026 -0.00018 1.92499 A12 1.91642 0.00000 0.00008 -0.00002 0.00006 1.91648 A13 1.89300 -0.00001 0.00003 -0.00005 -0.00002 1.89297 A14 1.87316 0.00000 0.00000 -0.00001 -0.00001 1.87316 A15 2.01481 0.00000 -0.00011 0.00001 -0.00009 2.01472 A16 1.86798 0.00000 0.00005 0.00007 0.00012 1.86809 A17 1.90273 0.00000 0.00002 0.00009 0.00010 1.90283 A18 1.90673 -0.00001 0.00002 -0.00010 -0.00008 1.90664 A19 1.94032 -0.00001 -0.00002 -0.00012 -0.00014 1.94018 A20 1.93399 -0.00001 0.00006 -0.00003 0.00002 1.93401 A21 1.97340 0.00002 -0.00003 0.00012 0.00009 1.97350 A22 1.86898 0.00001 0.00007 0.00008 0.00015 1.86913 A23 1.87625 -0.00001 0.00002 -0.00001 0.00000 1.87626 A24 1.86600 -0.00001 -0.00009 -0.00003 -0.00013 1.86587 A25 1.95409 -0.00001 -0.00003 -0.00010 -0.00012 1.95397 A26 1.95291 0.00001 -0.00009 0.00014 0.00005 1.95296 A27 1.95201 0.00002 0.00010 0.00017 0.00027 1.95228 A28 1.91767 0.00000 -0.00003 -0.00005 -0.00008 1.91759 A29 1.81030 -0.00001 0.00001 -0.00013 -0.00012 1.81018 A30 1.87000 -0.00002 0.00005 -0.00006 -0.00001 1.86999 A31 1.93780 -0.00001 -0.00004 -0.00008 -0.00012 1.93768 A32 1.94531 0.00001 -0.00006 0.00008 0.00003 1.94534 A33 1.91723 0.00000 0.00001 0.00003 0.00003 1.91726 A34 1.88404 0.00000 0.00002 -0.00006 -0.00004 1.88401 A35 1.89515 0.00000 0.00002 0.00000 0.00002 1.89517 A36 1.88264 0.00000 0.00005 0.00003 0.00008 1.88272 A37 1.90760 0.00002 -0.00007 0.00015 0.00008 1.90767 A38 1.94565 -0.00002 0.00004 -0.00009 -0.00005 1.94560 D1 1.01146 0.00000 0.00024 0.00038 0.00062 1.01209 D2 -3.11668 0.00000 0.00010 0.00039 0.00049 -3.11619 D3 -1.05312 0.00001 0.00015 0.00055 0.00070 -1.05242 D4 -1.08818 0.00000 0.00023 0.00042 0.00065 -1.08753 D5 1.06687 0.00000 0.00009 0.00043 0.00052 1.06739 D6 3.13042 0.00001 0.00015 0.00058 0.00073 3.13116 D7 3.09684 0.00000 0.00022 0.00033 0.00055 3.09739 D8 -1.03130 0.00000 0.00008 0.00034 0.00042 -1.03088 D9 1.03226 0.00000 0.00013 0.00050 0.00063 1.03289 D10 0.99949 0.00000 -0.00027 0.00054 0.00027 0.99976 D11 -1.01305 0.00000 -0.00034 0.00049 0.00015 -1.01290 D12 3.13982 0.00000 -0.00030 0.00062 0.00032 3.14015 D13 -1.13728 0.00000 -0.00012 0.00043 0.00031 -1.13697 D14 3.13336 -0.00001 -0.00020 0.00039 0.00019 3.13355 D15 1.00305 0.00000 -0.00015 0.00051 0.00036 1.00341 D16 3.00558 0.00001 -0.00023 0.00068 0.00045 3.00604 D17 0.99305 0.00000 -0.00031 0.00064 0.00033 0.99338 D18 -1.13727 0.00001 -0.00026 0.00077 0.00051 -1.13676 D19 -1.14759 0.00000 0.00005 0.00024 0.00029 -1.14730 D20 3.03447 0.00001 0.00009 0.00031 0.00039 3.03486 D21 0.94885 0.00000 0.00006 0.00020 0.00026 0.94911 D22 0.97859 0.00001 -0.00006 0.00031 0.00024 0.97883 D23 -1.12254 0.00001 -0.00002 0.00037 0.00035 -1.12219 D24 3.07503 0.00001 -0.00005 0.00027 0.00021 3.07524 D25 3.12387 -0.00001 0.00005 -0.00008 -0.00003 3.12383 D26 1.02273 -0.00001 0.00008 -0.00001 0.00007 1.02281 D27 -1.06288 -0.00001 0.00005 -0.00012 -0.00006 -1.06294 D28 -3.02376 0.00002 0.00121 0.00268 0.00389 -3.01986 D29 1.20795 0.00002 0.00119 0.00265 0.00383 1.21178 D30 -0.95483 0.00003 0.00117 0.00291 0.00408 -0.95076 D31 0.95433 0.00000 -0.00011 -0.00003 -0.00014 0.95419 D32 -1.12195 0.00000 -0.00022 -0.00003 -0.00025 -1.12220 D33 3.06668 0.00000 -0.00012 -0.00005 -0.00017 3.06651 D34 3.08948 0.00000 -0.00013 -0.00002 -0.00015 3.08932 D35 1.01320 0.00000 -0.00024 -0.00002 -0.00027 1.01293 D36 -1.08136 0.00000 -0.00015 -0.00004 -0.00019 -1.08154 D37 -1.15791 0.00000 -0.00005 0.00005 0.00000 -1.15791 D38 3.04899 0.00000 -0.00016 0.00005 -0.00012 3.04888 D39 0.95444 0.00000 -0.00006 0.00003 -0.00003 0.95441 D40 0.89848 0.00000 -0.00002 -0.00002 -0.00004 0.89844 D41 3.06017 0.00000 -0.00015 -0.00005 -0.00019 3.05997 D42 -1.12479 0.00000 -0.00008 0.00009 0.00002 -1.12477 D43 3.04674 0.00000 -0.00005 -0.00010 -0.00015 3.04658 D44 -1.07476 0.00000 -0.00018 -0.00013 -0.00031 -1.07507 D45 1.02347 0.00000 -0.00011 0.00001 -0.00010 1.02337 D46 -1.23457 0.00000 -0.00001 -0.00003 -0.00004 -1.23461 D47 0.92712 0.00000 -0.00014 -0.00006 -0.00020 0.92692 D48 3.02535 0.00000 -0.00006 0.00008 0.00001 3.02536 D49 -1.24212 -0.00001 0.00079 0.00028 0.00107 -1.24105 D50 2.93204 0.00000 0.00076 0.00038 0.00114 2.93318 D51 0.90392 0.00001 0.00077 0.00052 0.00129 0.90521 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004267 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-1.766083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.087469 -1.753266 1.338221 2 6 0 2.540665 -0.813611 1.023599 3 1 0 2.682640 -0.183053 1.901411 4 1 0 3.515279 -1.031549 0.588402 5 6 0 1.654880 -0.118721 -0.000469 6 6 0 0.265822 0.122033 0.613066 7 1 0 0.387944 0.712365 1.525900 8 1 0 -0.130494 -0.849992 0.911582 9 6 0 -0.740333 0.816767 -0.297030 10 1 0 -0.849712 0.283176 -1.243990 11 1 0 -0.412060 1.830469 -0.535879 12 6 0 -2.118012 0.934133 0.321466 13 1 0 -2.081065 1.373112 1.318376 14 1 0 -2.798979 1.504051 -0.308918 15 6 0 2.306820 1.180780 -0.468617 16 1 0 2.371375 1.902258 0.347185 17 1 0 1.741326 1.641249 -1.280888 18 1 0 3.312996 0.979087 -0.834168 19 8 0 1.562177 -1.033409 -1.091396 20 1 0 1.105275 -0.611933 -1.819934 21 8 0 -2.723169 -0.362955 0.539732 22 8 0 -3.069805 -0.922028 -0.583242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089644 0.000000 3 H 1.771153 1.090099 0.000000 4 H 1.766846 1.089387 1.771221 0.000000 5 C 2.156609 1.521908 2.162771 2.154323 0.000000 6 C 2.713115 2.493768 2.755707 3.448235 1.537488 7 H 3.000491 2.686097 2.491669 3.701399 2.150728 8 H 2.432547 2.673755 3.055862 3.664569 2.134046 9 C 4.156390 3.894502 4.189216 4.723398 2.588461 10 H 4.409301 4.223690 4.752729 4.913177 2.825039 11 H 4.754267 4.259310 4.424006 4.987900 2.891063 12 C 5.093326 5.025024 5.175963 5.972363 3.930248 13 H 5.210692 5.121430 5.045242 6.134681 4.233462 14 H 6.099225 5.971512 6.146546 6.863257 4.750303 15 C 3.452739 2.501797 2.760130 2.733507 1.527381 16 H 3.798106 2.803951 2.619357 3.158152 2.172230 17 H 4.301428 3.460628 3.786976 3.712817 2.178174 18 H 3.699587 2.694728 3.038308 2.471292 2.156290 19 O 2.587888 2.340717 3.306878 2.576108 1.426664 20 H 3.498755 3.191661 4.064534 3.432824 1.963614 21 O 5.070778 5.305202 5.577572 6.274362 4.418006 22 O 5.566008 5.837043 6.309534 6.689400 4.827792 6 7 8 9 10 6 C 0.000000 7 H 1.093926 0.000000 8 H 1.091334 1.757022 0.000000 9 C 1.524230 2.146389 2.147261 0.000000 10 H 2.172335 3.064032 2.539259 1.092436 0.000000 11 H 2.167569 2.478124 3.059297 1.091973 1.757008 12 C 2.535192 2.789204 2.735245 1.514698 2.117306 13 H 2.751461 2.564305 2.985364 2.171777 3.044653 14 H 3.486120 3.761623 3.761907 2.170374 2.482849 15 C 2.540995 2.807062 3.459694 3.073612 3.372031 16 H 2.770063 2.595999 3.762017 3.357980 3.940643 17 H 2.841161 3.251543 3.810108 2.793990 2.925611 18 H 3.480560 3.767890 4.272096 4.091985 4.240328 19 O 2.433264 3.358093 2.628821 3.058712 2.752069 20 H 2.676356 3.669188 3.007488 2.786879 2.225962 21 O 3.028970 3.436258 2.664102 2.454293 2.666269 22 O 3.694269 4.367580 3.298369 2.920919 2.611115 11 12 13 14 15 11 H 0.000000 12 C 2.109202 0.000000 13 H 2.536339 1.089906 0.000000 14 H 2.419802 1.088994 1.783432 0.000000 15 C 2.796235 4.501578 4.741716 5.118514 0.000000 16 H 2.921039 4.592660 4.587748 5.227007 1.090977 17 H 2.286463 4.238165 4.630199 4.645203 1.091605 18 H 3.832737 5.552779 5.821048 6.156924 1.089357 19 O 3.522500 4.405813 4.987139 5.105942 2.417639 20 H 3.149037 4.167193 4.893073 4.690816 2.546289 21 O 3.362927 1.447858 2.008112 2.052234 5.357302 22 O 3.826499 2.273707 3.140290 2.456514 5.774344 16 17 18 19 20 16 H 0.000000 17 H 1.765137 0.000000 18 H 1.770449 1.762999 0.000000 19 O 3.367856 2.687340 2.679865 0.000000 20 H 3.552544 2.402491 2.894324 0.957689 0.000000 21 O 5.578768 5.221418 6.334349 4.634034 4.504110 22 O 6.200704 5.495824 6.664635 4.661103 4.365417 21 22 21 O 0.000000 22 O 1.301456 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.082284 -1.739310 1.352676 2 6 0 2.534121 -0.801407 1.030953 3 1 0 2.674815 -0.163866 1.903914 4 1 0 3.509221 -1.021177 0.597772 5 6 0 1.647601 -0.115832 0.001258 6 6 0 0.257962 0.127484 0.612459 7 1 0 0.378853 0.725041 1.520745 8 1 0 -0.136940 -0.842823 0.918346 9 6 0 -0.748967 0.813595 -0.303306 10 1 0 -0.857192 0.272534 -1.246152 11 1 0 -0.422194 1.825933 -0.549873 12 6 0 -2.127036 0.933583 0.313814 13 1 0 -2.091113 1.380307 1.307314 14 1 0 -2.808677 1.497550 -0.321178 15 6 0 2.297674 1.181030 -0.476703 16 1 0 2.360827 1.908888 0.333522 17 1 0 1.731738 1.634327 -1.292692 18 1 0 3.304287 0.978091 -0.840355 19 8 0 1.556695 -1.039064 -1.082601 20 1 0 1.099384 -0.623943 -1.814524 21 8 0 -2.730245 -0.362724 0.541895 22 8 0 -3.075628 -0.930996 -0.576839 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0372824 0.7536635 0.7229542 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.5003742659 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4857154613 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000016 -0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044971609 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002401 0.000003726 -0.000000276 2 6 0.000007300 -0.000004615 -0.000007873 3 1 -0.000002836 -0.000005007 -0.000003543 4 1 -0.000002770 0.000001079 0.000008499 5 6 0.000005918 0.000056794 0.000052538 6 6 0.000011151 -0.000017802 -0.000014068 7 1 -0.000002217 -0.000002918 0.000003433 8 1 0.000001488 0.000005357 0.000000726 9 6 -0.000016128 -0.000001285 0.000005742 10 1 0.000009056 -0.000004185 -0.000002139 11 1 0.000002487 -0.000005859 -0.000001351 12 6 0.000000400 0.000035816 -0.000007555 13 1 -0.000005575 -0.000000591 -0.000000652 14 1 0.000002358 -0.000011550 0.000007223 15 6 -0.000003762 -0.000010486 -0.000012237 16 1 0.000002008 0.000003354 -0.000004307 17 1 0.000006702 0.000004983 0.000007040 18 1 -0.000005794 0.000006669 0.000001876 19 8 -0.000044059 -0.000033907 -0.000041819 20 1 0.000032180 -0.000003686 0.000007909 21 8 -0.000017470 -0.000054570 -0.000067169 22 8 0.000017161 0.000038682 0.000068004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068004 RMS 0.000021204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080534 RMS 0.000010548 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.36D-07 DEPred=-1.77D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.51D-03 DXMaxT set to 3.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00286 0.00294 0.00393 0.00423 Eigenvalues --- 0.00449 0.00865 0.03428 0.03526 0.04431 Eigenvalues --- 0.04779 0.04845 0.04940 0.05377 0.05441 Eigenvalues --- 0.05573 0.05593 0.05678 0.06439 0.06984 Eigenvalues --- 0.08535 0.08757 0.11853 0.12160 0.12506 Eigenvalues --- 0.14086 0.15948 0.15995 0.16000 0.16004 Eigenvalues --- 0.16014 0.16103 0.16165 0.16665 0.17214 Eigenvalues --- 0.21891 0.22389 0.23655 0.26967 0.28552 Eigenvalues --- 0.29044 0.29771 0.30305 0.32116 0.33869 Eigenvalues --- 0.34030 0.34127 0.34158 0.34233 0.34254 Eigenvalues --- 0.34308 0.34339 0.34360 0.34388 0.34513 Eigenvalues --- 0.34871 0.37600 0.39769 0.54179 0.67413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42882513D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47323 -0.46599 -0.00683 0.00026 -0.00067 Iteration 1 RMS(Cart)= 0.00077869 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00000 -0.00002 0.00000 -0.00002 2.05911 R2 2.05999 -0.00001 -0.00002 -0.00001 -0.00003 2.05996 R3 2.05864 -0.00001 -0.00002 0.00000 -0.00002 2.05862 R4 2.87599 0.00000 0.00002 -0.00005 -0.00003 2.87596 R5 2.90543 -0.00001 0.00002 0.00001 0.00003 2.90546 R6 2.88633 0.00001 -0.00004 0.00001 -0.00003 2.88630 R7 2.69600 0.00005 -0.00005 0.00009 0.00003 2.69604 R8 2.06722 0.00000 -0.00004 0.00002 -0.00002 2.06720 R9 2.06232 -0.00001 -0.00003 0.00000 -0.00002 2.06230 R10 2.88038 0.00000 -0.00004 0.00000 -0.00004 2.88034 R11 2.06441 0.00000 -0.00006 0.00002 -0.00004 2.06436 R12 2.06353 0.00000 -0.00002 0.00000 -0.00001 2.06352 R13 2.86236 0.00000 -0.00002 0.00000 -0.00003 2.86234 R14 2.05962 0.00000 -0.00002 0.00002 0.00000 2.05963 R15 2.05790 -0.00001 -0.00002 -0.00001 -0.00003 2.05787 R16 2.73606 0.00001 -0.00005 0.00002 -0.00003 2.73603 R17 2.06165 0.00000 -0.00004 0.00001 -0.00003 2.06162 R18 2.06283 -0.00001 -0.00001 0.00000 -0.00002 2.06282 R19 2.05859 -0.00001 -0.00002 0.00000 -0.00002 2.05857 R20 1.80977 -0.00002 -0.00002 -0.00003 -0.00006 1.80972 R21 2.45940 -0.00008 0.00014 -0.00011 0.00003 2.45942 A1 1.89703 0.00000 -0.00001 -0.00002 -0.00003 1.89700 A2 1.89117 0.00000 -0.00001 0.00001 0.00000 1.89117 A3 1.92406 0.00000 -0.00003 -0.00002 -0.00005 1.92401 A4 1.89747 0.00000 0.00002 0.00001 0.00003 1.89750 A5 1.93215 0.00000 0.00003 -0.00005 -0.00001 1.93213 A6 1.92116 0.00001 -0.00001 0.00006 0.00006 1.92122 A7 1.90585 0.00000 0.00001 -0.00005 -0.00004 1.90581 A8 1.92440 0.00000 0.00001 0.00000 0.00001 1.92441 A9 1.83342 0.00000 0.00011 -0.00011 0.00000 1.83342 A10 1.95488 0.00001 -0.00006 0.00009 0.00003 1.95491 A11 1.92499 0.00000 -0.00008 0.00000 -0.00009 1.92490 A12 1.91648 0.00000 0.00003 0.00005 0.00008 1.91657 A13 1.89297 0.00000 -0.00001 0.00004 0.00003 1.89300 A14 1.87316 0.00000 0.00000 -0.00001 -0.00001 1.87315 A15 2.01472 0.00001 -0.00005 0.00001 -0.00004 2.01468 A16 1.86809 0.00000 0.00006 -0.00005 0.00001 1.86811 A17 1.90283 0.00000 0.00005 0.00002 0.00007 1.90290 A18 1.90664 0.00000 -0.00004 -0.00002 -0.00006 1.90659 A19 1.94018 -0.00001 -0.00007 -0.00009 -0.00016 1.94001 A20 1.93401 0.00000 0.00001 0.00001 0.00002 1.93404 A21 1.97350 0.00000 0.00004 -0.00002 0.00002 1.97352 A22 1.86913 0.00000 0.00007 0.00001 0.00008 1.86921 A23 1.87626 0.00001 0.00000 0.00012 0.00013 1.87638 A24 1.86587 0.00000 -0.00006 -0.00002 -0.00008 1.86579 A25 1.95397 0.00000 -0.00006 0.00005 -0.00001 1.95396 A26 1.95296 0.00001 0.00002 0.00001 0.00003 1.95300 A27 1.95228 -0.00001 0.00013 -0.00006 0.00007 1.95235 A28 1.91759 0.00000 -0.00004 -0.00001 -0.00005 1.91755 A29 1.81018 0.00000 -0.00006 0.00002 -0.00004 1.81015 A30 1.86999 0.00000 0.00000 -0.00001 -0.00002 1.86997 A31 1.93768 0.00000 -0.00006 0.00002 -0.00003 1.93765 A32 1.94534 0.00001 0.00001 0.00004 0.00005 1.94539 A33 1.91726 0.00000 0.00002 0.00004 0.00005 1.91731 A34 1.88401 -0.00001 -0.00002 -0.00005 -0.00007 1.88394 A35 1.89517 -0.00001 0.00001 -0.00004 -0.00003 1.89514 A36 1.88272 -0.00001 0.00004 -0.00001 0.00003 1.88275 A37 1.90767 0.00000 0.00004 -0.00004 0.00000 1.90767 A38 1.94560 -0.00001 -0.00002 0.00000 -0.00002 1.94558 D1 1.01209 -0.00001 0.00030 0.00030 0.00060 1.01269 D2 -3.11619 0.00000 0.00024 0.00038 0.00062 -3.11557 D3 -1.05242 0.00000 0.00034 0.00039 0.00072 -1.05170 D4 -1.08753 0.00000 0.00031 0.00036 0.00068 -1.08685 D5 1.06739 0.00000 0.00025 0.00045 0.00069 1.06808 D6 3.13116 0.00000 0.00035 0.00045 0.00080 3.13195 D7 3.09739 0.00000 0.00027 0.00034 0.00060 3.09800 D8 -1.03088 0.00000 0.00020 0.00042 0.00062 -1.03026 D9 1.03289 0.00000 0.00030 0.00042 0.00073 1.03361 D10 0.99976 0.00000 0.00011 0.00034 0.00045 1.00021 D11 -1.01290 0.00000 0.00005 0.00037 0.00043 -1.01248 D12 3.14015 0.00000 0.00013 0.00040 0.00053 3.14068 D13 -1.13697 0.00000 0.00013 0.00031 0.00044 -1.13653 D14 3.13355 0.00000 0.00007 0.00035 0.00042 3.13397 D15 1.00341 0.00000 0.00016 0.00037 0.00053 1.00394 D16 3.00604 0.00000 0.00020 0.00018 0.00038 3.00641 D17 0.99338 0.00000 0.00014 0.00022 0.00035 0.99373 D18 -1.13676 0.00000 0.00022 0.00024 0.00046 -1.13630 D19 -1.14730 0.00000 0.00014 0.00020 0.00034 -1.14696 D20 3.03486 0.00000 0.00019 0.00023 0.00042 3.03528 D21 0.94911 0.00000 0.00013 0.00019 0.00032 0.94943 D22 0.97883 0.00000 0.00012 0.00021 0.00033 0.97916 D23 -1.12219 0.00000 0.00017 0.00023 0.00041 -1.12179 D24 3.07524 0.00000 0.00011 0.00019 0.00030 3.07554 D25 3.12383 0.00000 -0.00001 0.00030 0.00029 3.12412 D26 1.02281 0.00000 0.00004 0.00033 0.00037 1.02318 D27 -1.06294 0.00000 -0.00002 0.00029 0.00027 -1.06268 D28 -3.01986 0.00001 0.00187 0.00188 0.00375 -3.01612 D29 1.21178 0.00002 0.00184 0.00200 0.00384 1.21562 D30 -0.95076 0.00001 0.00196 0.00184 0.00380 -0.94696 D31 0.95419 0.00000 -0.00006 0.00026 0.00020 0.95439 D32 -1.12220 0.00000 -0.00012 0.00030 0.00019 -1.12202 D33 3.06651 0.00000 -0.00008 0.00033 0.00025 3.06677 D34 3.08932 0.00000 -0.00007 0.00033 0.00026 3.08958 D35 1.01293 0.00000 -0.00013 0.00037 0.00025 1.01318 D36 -1.08154 0.00000 -0.00009 0.00040 0.00032 -1.08123 D37 -1.15791 0.00000 0.00000 0.00028 0.00028 -1.15764 D38 3.04888 0.00000 -0.00005 0.00032 0.00027 3.04915 D39 0.95441 0.00000 -0.00001 0.00035 0.00034 0.95474 D40 0.89844 0.00000 -0.00002 0.00005 0.00003 0.89847 D41 3.05997 0.00000 -0.00010 0.00008 -0.00001 3.05996 D42 -1.12477 0.00000 0.00001 0.00004 0.00004 -1.12473 D43 3.04658 0.00000 -0.00007 0.00000 -0.00007 3.04651 D44 -1.07507 0.00000 -0.00015 0.00004 -0.00012 -1.07519 D45 1.02337 0.00000 -0.00005 -0.00001 -0.00006 1.02331 D46 -1.23461 0.00000 -0.00002 0.00006 0.00004 -1.23456 D47 0.92692 0.00000 -0.00010 0.00009 0.00000 0.92692 D48 3.02536 0.00000 0.00001 0.00005 0.00005 3.02541 D49 -1.24105 -0.00001 0.00052 -0.00033 0.00019 -1.24086 D50 2.93318 -0.00001 0.00056 -0.00037 0.00019 2.93337 D51 0.90521 0.00000 0.00063 -0.00036 0.00027 0.90548 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005087 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-8.595645D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.087360 -1.753708 1.337540 2 6 0 2.540425 -0.813801 1.023514 3 1 0 2.681893 -0.183635 1.901670 4 1 0 3.515238 -1.031290 0.588568 5 6 0 1.654759 -0.118695 -0.000491 6 6 0 0.265721 0.122147 0.613091 7 1 0 0.387848 0.712744 1.525743 8 1 0 -0.130506 -0.849812 0.911890 9 6 0 -0.740528 0.816444 -0.297198 10 1 0 -0.849940 0.282268 -1.243800 11 1 0 -0.412285 1.830015 -0.536613 12 6 0 -2.118091 0.934255 0.321438 13 1 0 -2.080949 1.373810 1.318086 14 1 0 -2.799123 1.503876 -0.309117 15 6 0 2.306871 1.180749 -0.468510 16 1 0 2.371813 1.901984 0.347457 17 1 0 1.741252 1.641625 -1.280453 18 1 0 3.312902 0.978965 -0.834380 19 8 0 1.561828 -1.033337 -1.091461 20 1 0 1.107967 -0.610624 -1.821144 21 8 0 -2.723373 -0.362608 0.540597 22 8 0 -3.070043 -0.922411 -0.582019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089635 0.000000 3 H 1.771113 1.090083 0.000000 4 H 1.766828 1.089376 1.771220 0.000000 5 C 2.156557 1.521894 2.162738 2.154345 0.000000 6 C 2.713306 2.493737 2.755327 3.448243 1.537503 7 H 3.001190 2.686291 2.491477 3.701421 2.150754 8 H 2.432516 2.673505 3.055003 3.664549 2.134043 9 C 4.156320 3.894436 4.189050 4.723372 2.588420 10 H 4.408655 4.223346 4.752356 4.913021 2.824907 11 H 4.754339 4.259372 4.424245 4.987838 2.890945 12 C 5.093468 5.024975 5.175582 5.972362 3.930233 13 H 5.211194 5.121475 5.044885 6.134656 4.233406 14 H 6.099266 5.971458 6.146284 6.863240 4.750269 15 C 3.452686 2.501782 2.760424 2.733254 1.527366 16 H 3.798060 2.803742 2.619453 3.157475 2.172183 17 H 4.301391 3.460644 3.787121 3.712780 2.178190 18 H 3.699553 2.694903 3.039043 2.471203 2.156309 19 O 2.587501 2.340719 3.306868 2.576492 1.426683 20 H 3.499019 3.191441 4.064346 3.431999 1.963607 21 O 5.070840 5.305125 5.576867 6.274527 4.418179 22 O 5.565479 5.836684 6.308666 6.689398 4.827824 6 7 8 9 10 6 C 0.000000 7 H 1.093917 0.000000 8 H 1.091321 1.757011 0.000000 9 C 1.524208 2.146416 2.147191 0.000000 10 H 2.172183 3.063951 2.538934 1.092415 0.000000 11 H 2.167561 2.478269 3.059253 1.091965 1.757035 12 C 2.535180 2.789112 2.735328 1.514685 2.117372 13 H 2.751461 2.564194 2.985585 2.171757 3.044685 14 H 3.486103 3.761568 3.761944 2.170374 2.482997 15 C 2.541022 2.806907 3.459695 3.073875 3.372506 16 H 2.770199 2.595913 3.761989 3.358667 3.941480 17 H 2.841041 3.251040 3.810132 2.794091 2.926340 18 H 3.480607 3.767890 4.272113 4.092099 4.240550 19 O 2.433216 3.358093 2.628896 3.058331 2.751482 20 H 2.678028 3.670358 3.010067 2.788525 2.228000 21 O 3.029013 3.436072 2.664241 2.454330 2.666400 22 O 3.694145 4.367311 3.298168 2.920853 2.611142 11 12 13 14 15 11 H 0.000000 12 C 2.109125 0.000000 13 H 2.536231 1.089907 0.000000 14 H 2.419735 1.088979 1.783391 0.000000 15 C 2.796425 4.501674 4.741536 5.118691 0.000000 16 H 2.921979 4.593083 4.587829 5.227635 1.090963 17 H 2.286156 4.238036 4.629616 4.645156 1.091597 18 H 3.832750 5.552801 5.820880 6.156971 1.089346 19 O 3.521898 4.405622 4.986994 5.105626 2.417713 20 H 3.149271 4.169503 4.895093 4.692835 2.544800 21 O 3.362900 1.447843 2.008070 2.052197 5.357574 22 O 3.826432 2.273687 3.140277 2.456571 5.774718 16 17 18 19 20 16 H 0.000000 17 H 1.765074 0.000000 18 H 1.770410 1.763004 0.000000 19 O 3.367888 2.687626 2.679872 0.000000 20 H 3.551526 2.401254 2.891753 0.957660 0.000000 21 O 5.579121 5.221690 6.334587 4.634268 4.507604 22 O 6.201204 5.496421 6.664901 4.661123 4.369029 21 22 21 O 0.000000 22 O 1.301471 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.082030 -1.740584 1.351146 2 6 0 2.533805 -0.802235 1.030667 3 1 0 2.673839 -0.165614 1.904386 4 1 0 3.509181 -1.021304 0.597780 5 6 0 1.647601 -0.115812 0.001285 6 6 0 0.257872 0.127240 0.612425 7 1 0 0.378608 0.724508 1.520911 8 1 0 -0.137008 -0.843180 0.917935 9 6 0 -0.748973 0.813477 -0.303300 10 1 0 -0.857064 0.272406 -1.246130 11 1 0 -0.422173 1.825825 -0.549758 12 6 0 -2.127040 0.933553 0.313776 13 1 0 -2.091099 1.380251 1.307288 14 1 0 -2.808623 1.497615 -0.321168 15 6 0 2.297948 1.181276 -0.475641 16 1 0 2.361348 1.908402 0.335203 17 1 0 1.732041 1.635482 -1.291135 18 1 0 3.304481 0.978452 -0.839550 19 8 0 1.556656 -1.038342 -1.083192 20 1 0 1.102524 -0.621539 -1.816098 21 8 0 -2.730430 -0.362652 0.541854 22 8 0 -3.075647 -0.930971 -0.576924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0373210 0.7536463 0.7229395 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4990287698 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4843700337 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000033 0.000012 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044971728 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000224 -0.000001765 0.000001654 2 6 0.000006217 -0.000004306 -0.000003109 3 1 0.000001777 0.000000224 0.000006308 4 1 0.000002775 0.000000104 0.000005163 5 6 0.000000346 0.000043604 0.000054048 6 6 0.000016974 -0.000011847 -0.000023442 7 1 -0.000001263 0.000001162 0.000009676 8 1 0.000000824 -0.000001889 0.000004043 9 6 -0.000014744 -0.000004012 0.000007506 10 1 0.000005883 -0.000005312 -0.000009676 11 1 0.000006897 0.000000969 -0.000005237 12 6 -0.000001681 0.000038561 0.000007594 13 1 -0.000004187 0.000001288 0.000000648 14 1 -0.000001560 -0.000005863 -0.000003237 15 6 -0.000008482 -0.000015653 -0.000008392 16 1 0.000001198 0.000006160 0.000001396 17 1 0.000001562 0.000007496 -0.000001735 18 1 0.000001891 0.000001899 -0.000000015 19 8 -0.000020075 -0.000027512 -0.000032466 20 1 0.000006216 0.000003536 -0.000007365 21 8 -0.000016581 -0.000067597 -0.000082136 22 8 0.000016235 0.000040752 0.000078775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082136 RMS 0.000021582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090482 RMS 0.000010988 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.19D-07 DEPred=-8.60D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.15D-03 DXMaxT set to 3.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00164 0.00286 0.00300 0.00399 0.00420 Eigenvalues --- 0.00452 0.00830 0.03424 0.03530 0.04436 Eigenvalues --- 0.04777 0.04847 0.04941 0.05370 0.05449 Eigenvalues --- 0.05571 0.05590 0.05676 0.06555 0.06983 Eigenvalues --- 0.08499 0.08762 0.11848 0.12171 0.12514 Eigenvalues --- 0.14090 0.15947 0.15996 0.16002 0.16005 Eigenvalues --- 0.16018 0.16104 0.16148 0.16639 0.17227 Eigenvalues --- 0.21837 0.22557 0.23659 0.27169 0.28587 Eigenvalues --- 0.29190 0.29809 0.30216 0.32154 0.33871 Eigenvalues --- 0.34024 0.34121 0.34158 0.34201 0.34248 Eigenvalues --- 0.34326 0.34349 0.34359 0.34379 0.34522 Eigenvalues --- 0.35662 0.37715 0.39358 0.53725 0.67435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.05607635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78435 -0.85032 -0.09354 0.13908 0.02043 Iteration 1 RMS(Cart)= 0.00094228 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00000 -0.00002 0.00001 -0.00001 2.05911 R2 2.05996 0.00000 -0.00003 0.00003 0.00001 2.05997 R3 2.05862 0.00000 -0.00002 0.00001 -0.00001 2.05861 R4 2.87596 0.00002 0.00002 0.00001 0.00003 2.87599 R5 2.90546 -0.00001 -0.00001 -0.00005 -0.00006 2.90540 R6 2.88630 0.00000 0.00002 -0.00009 -0.00007 2.88623 R7 2.69604 0.00005 0.00008 0.00008 0.00016 2.69620 R8 2.06720 0.00001 -0.00001 0.00003 0.00002 2.06722 R9 2.06230 0.00000 -0.00002 0.00001 -0.00001 2.06229 R10 2.88034 0.00001 -0.00001 0.00000 0.00000 2.88033 R11 2.06436 0.00001 -0.00001 0.00001 0.00000 2.06436 R12 2.06352 0.00000 -0.00002 0.00003 0.00001 2.06353 R13 2.86234 0.00001 0.00001 -0.00003 -0.00001 2.86233 R14 2.05963 0.00000 0.00000 0.00001 0.00000 2.05963 R15 2.05787 0.00000 -0.00003 0.00001 -0.00002 2.05785 R16 2.73603 0.00002 -0.00001 0.00010 0.00009 2.73611 R17 2.06162 0.00000 -0.00002 0.00001 0.00000 2.06162 R18 2.06282 0.00000 -0.00002 0.00003 0.00001 2.06283 R19 2.05857 0.00000 -0.00002 0.00002 0.00000 2.05856 R20 1.80972 0.00000 -0.00005 0.00004 -0.00001 1.80970 R21 2.45942 -0.00009 -0.00011 0.00001 -0.00010 2.45932 A1 1.89700 0.00000 -0.00004 0.00000 -0.00004 1.89696 A2 1.89117 0.00000 -0.00001 0.00001 0.00000 1.89117 A3 1.92401 0.00000 -0.00001 -0.00004 -0.00005 1.92396 A4 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A5 1.93213 0.00000 0.00000 0.00003 0.00003 1.93216 A6 1.92122 0.00001 0.00007 0.00000 0.00007 1.92129 A7 1.90581 0.00000 -0.00002 0.00006 0.00003 1.90584 A8 1.92441 0.00000 0.00005 0.00000 0.00005 1.92446 A9 1.83342 0.00001 0.00000 0.00008 0.00007 1.83349 A10 1.95491 0.00001 0.00004 0.00000 0.00005 1.95496 A11 1.92490 -0.00001 -0.00010 -0.00005 -0.00015 1.92474 A12 1.91657 0.00000 0.00003 -0.00008 -0.00004 1.91652 A13 1.89300 0.00000 0.00001 0.00002 0.00003 1.89303 A14 1.87315 0.00000 -0.00001 0.00000 0.00000 1.87314 A15 2.01468 0.00000 0.00001 -0.00004 -0.00003 2.01465 A16 1.86811 0.00000 -0.00003 0.00000 -0.00003 1.86808 A17 1.90290 0.00000 0.00004 0.00003 0.00007 1.90298 A18 1.90659 0.00000 -0.00003 -0.00001 -0.00004 1.90655 A19 1.94001 0.00000 -0.00011 -0.00005 -0.00016 1.93985 A20 1.93404 0.00000 -0.00002 0.00002 0.00001 1.93404 A21 1.97352 0.00000 0.00003 -0.00001 0.00001 1.97353 A22 1.86921 0.00000 0.00001 0.00002 0.00003 1.86923 A23 1.87638 0.00001 0.00011 0.00000 0.00010 1.87649 A24 1.86579 0.00000 -0.00001 0.00003 0.00002 1.86582 A25 1.95396 0.00000 0.00001 0.00001 0.00002 1.95397 A26 1.95300 0.00001 0.00006 -0.00001 0.00005 1.95305 A27 1.95235 -0.00002 0.00001 -0.00009 -0.00008 1.95227 A28 1.91755 0.00000 -0.00003 0.00005 0.00002 1.91757 A29 1.81015 0.00001 -0.00004 0.00008 0.00004 1.81018 A30 1.86997 0.00000 -0.00002 -0.00003 -0.00005 1.86992 A31 1.93765 0.00000 0.00001 -0.00003 -0.00002 1.93763 A32 1.94539 0.00001 0.00006 0.00003 0.00009 1.94547 A33 1.91731 0.00000 0.00005 -0.00003 0.00001 1.91733 A34 1.88394 -0.00001 -0.00007 0.00000 -0.00007 1.88387 A35 1.89514 0.00000 -0.00004 0.00001 -0.00003 1.89511 A36 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A37 1.90767 0.00000 0.00005 -0.00007 -0.00002 1.90765 A38 1.94558 0.00000 -0.00003 0.00008 0.00005 1.94562 D1 1.01269 0.00000 0.00030 0.00026 0.00056 1.01325 D2 -3.11557 0.00000 0.00037 0.00030 0.00067 -3.11489 D3 -1.05170 0.00000 0.00044 0.00025 0.00069 -1.05101 D4 -1.08685 0.00000 0.00036 0.00026 0.00063 -1.08622 D5 1.06808 0.00000 0.00043 0.00030 0.00074 1.06882 D6 3.13195 0.00000 0.00050 0.00026 0.00075 3.13271 D7 3.09800 0.00000 0.00032 0.00024 0.00057 3.09856 D8 -1.03026 0.00000 0.00039 0.00028 0.00068 -1.02958 D9 1.03361 0.00000 0.00046 0.00024 0.00069 1.03431 D10 1.00021 0.00000 0.00040 0.00041 0.00081 1.00102 D11 -1.01248 0.00000 0.00043 0.00040 0.00083 -1.01164 D12 3.14068 0.00000 0.00047 0.00043 0.00091 3.14159 D13 -1.13653 0.00000 0.00033 0.00037 0.00069 -1.13584 D14 3.13397 0.00000 0.00036 0.00036 0.00072 3.13469 D15 1.00394 0.00000 0.00040 0.00039 0.00079 1.00473 D16 3.00641 0.00000 0.00033 0.00050 0.00083 3.00724 D17 0.99373 0.00000 0.00036 0.00049 0.00085 0.99458 D18 -1.13630 0.00000 0.00040 0.00053 0.00093 -1.13538 D19 -1.14696 0.00000 0.00030 -0.00005 0.00024 -1.14671 D20 3.03528 0.00000 0.00034 -0.00005 0.00029 3.03557 D21 0.94943 0.00000 0.00028 -0.00008 0.00020 0.94963 D22 0.97916 0.00000 0.00033 0.00002 0.00035 0.97951 D23 -1.12179 0.00000 0.00037 0.00002 0.00039 -1.12139 D24 3.07554 0.00000 0.00032 -0.00001 0.00030 3.07585 D25 3.12412 0.00000 0.00025 -0.00010 0.00015 3.12428 D26 1.02318 0.00000 0.00030 -0.00010 0.00020 1.02338 D27 -1.06268 0.00000 0.00024 -0.00013 0.00011 -1.06257 D28 -3.01612 0.00000 0.00213 0.00064 0.00277 -3.01335 D29 1.21562 0.00001 0.00221 0.00056 0.00277 1.21839 D30 -0.94696 0.00001 0.00220 0.00064 0.00285 -0.94411 D31 0.95439 0.00000 0.00021 0.00025 0.00047 0.95485 D32 -1.12202 0.00000 0.00029 0.00025 0.00053 -1.12148 D33 3.06677 0.00000 0.00029 0.00020 0.00049 3.06726 D34 3.08958 0.00000 0.00027 0.00027 0.00054 3.09012 D35 1.01318 0.00001 0.00034 0.00027 0.00061 1.01378 D36 -1.08123 0.00000 0.00034 0.00022 0.00057 -1.08066 D37 -1.15764 0.00000 0.00024 0.00028 0.00052 -1.15711 D38 3.04915 0.00000 0.00031 0.00028 0.00059 3.04974 D39 0.95474 0.00000 0.00032 0.00023 0.00055 0.95529 D40 0.89847 0.00000 0.00003 0.00011 0.00015 0.89862 D41 3.05996 0.00000 0.00005 0.00018 0.00023 3.06019 D42 -1.12473 0.00000 0.00007 0.00007 0.00014 -1.12459 D43 3.04651 0.00000 -0.00001 0.00004 0.00003 3.04654 D44 -1.07519 0.00000 0.00000 0.00010 0.00011 -1.07508 D45 1.02331 0.00000 0.00002 0.00000 0.00002 1.02333 D46 -1.23456 0.00000 0.00004 0.00007 0.00012 -1.23445 D47 0.92692 0.00000 0.00006 0.00014 0.00020 0.92712 D48 3.02541 0.00000 0.00008 0.00003 0.00011 3.02552 D49 -1.24086 -0.00001 -0.00024 -0.00062 -0.00086 -1.24172 D50 2.93337 -0.00001 -0.00024 -0.00062 -0.00086 2.93251 D51 0.90548 -0.00001 -0.00018 -0.00070 -0.00088 0.90460 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003818 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-4.333451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.087244 -1.754335 1.336601 2 6 0 2.540232 -0.814123 1.023388 3 1 0 2.681219 -0.184553 1.902054 4 1 0 3.515262 -1.031113 0.588694 5 6 0 1.654731 -0.118544 -0.000463 6 6 0 0.265693 0.122296 0.613037 7 1 0 0.387707 0.713288 1.525461 8 1 0 -0.130342 -0.849608 0.912257 9 6 0 -0.740707 0.815928 -0.297587 10 1 0 -0.850252 0.280877 -1.243677 11 1 0 -0.412414 1.829265 -0.537956 12 6 0 -2.118115 0.934382 0.321257 13 1 0 -2.080744 1.374896 1.317475 14 1 0 -2.799332 1.503338 -0.309682 15 6 0 2.307057 1.180871 -0.468144 16 1 0 2.372334 1.901784 0.348079 17 1 0 1.741421 1.642270 -1.279786 18 1 0 3.312981 0.978988 -0.834251 19 8 0 1.561556 -1.032867 -1.091792 20 1 0 1.109987 -0.608967 -1.822200 21 8 0 -2.723314 -0.362342 0.541760 22 8 0 -3.071165 -0.922771 -0.580115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089632 0.000000 3 H 1.771089 1.090087 0.000000 4 H 1.766819 1.089371 1.771217 0.000000 5 C 2.156529 1.521910 2.162777 2.154405 0.000000 6 C 2.713547 2.493751 2.755084 3.448282 1.537470 7 H 3.002208 2.686712 2.491613 3.701631 2.150753 8 H 2.432341 2.673120 3.053992 3.664432 2.134010 9 C 4.156216 3.894432 4.189148 4.723381 2.588367 10 H 4.407812 4.223031 4.752214 4.912903 2.824901 11 H 4.754413 4.259508 4.424893 4.987759 2.890666 12 C 5.093640 5.024983 5.175378 5.972406 3.930207 13 H 5.211965 5.121690 5.044789 6.134761 4.233332 14 H 6.099287 5.971486 6.146315 6.863281 4.750242 15 C 3.452659 2.501807 2.760837 2.733046 1.527329 16 H 3.798113 2.803638 2.619743 3.156908 2.172133 17 H 4.301395 3.460719 3.787428 3.712776 2.178222 18 H 3.699471 2.695035 3.039789 2.471072 2.156287 19 O 2.587268 2.340863 3.307022 2.577014 1.426768 20 H 3.499274 3.191404 4.064353 3.431612 1.963667 21 O 5.070591 5.304808 5.575929 6.274496 4.418227 22 O 5.565473 5.837020 6.308411 6.690208 4.828755 6 7 8 9 10 6 C 0.000000 7 H 1.093926 0.000000 8 H 1.091317 1.756996 0.000000 9 C 1.524205 2.146475 2.147156 0.000000 10 H 2.172066 3.063927 2.538567 1.092414 0.000000 11 H 2.167569 2.478565 3.059255 1.091972 1.757057 12 C 2.535184 2.788931 2.735534 1.514679 2.117443 13 H 2.751546 2.564027 2.986083 2.171766 3.044748 14 H 3.486125 3.761535 3.762047 2.170395 2.483077 15 C 2.541004 2.806599 3.459663 3.074270 3.373432 16 H 2.770328 2.595669 3.761893 3.359611 3.942853 17 H 2.840929 3.250378 3.810250 2.794372 2.927707 18 H 3.480593 3.767766 4.272063 4.092308 4.241167 19 O 2.433127 3.358123 2.629128 3.057650 2.750602 20 H 2.679172 3.671087 3.012238 2.789237 2.229137 21 O 3.028881 3.435564 2.664245 2.454294 2.666436 22 O 3.694644 4.367371 3.298632 2.921290 2.611807 11 12 13 14 15 11 H 0.000000 12 C 2.109141 0.000000 13 H 2.536217 1.089909 0.000000 14 H 2.419858 1.088968 1.783398 0.000000 15 C 2.796571 4.501784 4.741189 5.119014 0.000000 16 H 2.923207 4.593552 4.587727 5.228531 1.090961 17 H 2.285670 4.237979 4.628844 4.645303 1.091602 18 H 3.832666 5.552836 5.820561 6.157149 1.089346 19 O 3.520666 4.405310 4.986807 5.105035 2.417715 20 H 3.148327 4.170969 4.896329 4.693860 2.543612 21 O 3.362913 1.447889 2.008140 2.052193 5.357802 22 O 3.826804 2.273717 3.140232 2.456223 5.776082 16 17 18 19 20 16 H 0.000000 17 H 1.765033 0.000000 18 H 1.770388 1.763021 0.000000 19 O 3.367902 2.687760 2.679809 0.000000 20 H 3.550704 2.400207 2.889780 0.957654 0.000000 21 O 5.579374 5.222103 6.334780 4.634459 4.510358 22 O 6.202527 5.498178 6.666228 4.662193 4.373018 21 22 21 O 0.000000 22 O 1.301416 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.081641 -1.743044 1.348288 2 6 0 2.533476 -0.804025 1.029873 3 1 0 2.672883 -0.169083 1.904918 4 1 0 3.509147 -1.022132 0.597180 5 6 0 1.647712 -0.115799 0.001293 6 6 0 0.257865 0.126599 0.612345 7 1 0 0.378332 0.723135 1.521360 8 1 0 -0.136959 -0.844110 0.916996 9 6 0 -0.748879 0.813368 -0.303087 10 1 0 -0.856935 0.272591 -1.246089 11 1 0 -0.421902 1.825754 -0.549182 12 6 0 -2.126919 0.933430 0.314038 13 1 0 -2.090936 1.379859 1.307671 14 1 0 -2.808505 1.497652 -0.320741 15 6 0 2.298469 1.181801 -0.473558 16 1 0 2.362079 1.907606 0.338451 17 1 0 1.732757 1.637575 -1.288318 18 1 0 3.304961 0.979252 -0.837731 19 8 0 1.556693 -1.036671 -1.084698 20 1 0 1.105042 -0.617749 -1.817922 21 8 0 -2.730371 -0.362866 0.541734 22 8 0 -3.076564 -0.930407 -0.577074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0376148 0.7535376 0.7228549 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4908773629 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4762192259 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000560 0.000021 0.000040 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044971795 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001067 -0.000003200 0.000002067 2 6 -0.000002101 -0.000002266 -0.000007594 3 1 -0.000000366 0.000002827 0.000002637 4 1 0.000003656 0.000000133 0.000000840 5 6 -0.000006378 0.000012004 0.000008520 6 6 0.000007178 -0.000004628 -0.000006064 7 1 -0.000001798 0.000001405 0.000006072 8 1 -0.000002704 -0.000002570 0.000003267 9 6 -0.000003654 -0.000003757 0.000002069 10 1 0.000000616 -0.000003699 -0.000006215 11 1 0.000002530 0.000002018 -0.000002133 12 6 -0.000007254 0.000013711 0.000004867 13 1 -0.000003859 -0.000002648 0.000000375 14 1 -0.000001612 -0.000001031 -0.000006450 15 6 0.000001888 -0.000001298 0.000001269 16 1 0.000001339 0.000005214 0.000001992 17 1 0.000000288 0.000003237 -0.000002490 18 1 0.000003385 0.000001442 -0.000001623 19 8 0.000006178 -0.000015188 -0.000001088 20 1 -0.000002368 0.000004356 -0.000003509 21 8 -0.000003993 -0.000031077 -0.000032481 22 8 0.000010098 0.000025017 0.000035673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035673 RMS 0.000009040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044925 RMS 0.000005393 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.65D-08 DEPred=-4.33D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.28D-03 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00150 0.00283 0.00304 0.00410 0.00419 Eigenvalues --- 0.00453 0.00698 0.03436 0.03527 0.04381 Eigenvalues --- 0.04760 0.04801 0.04941 0.05354 0.05446 Eigenvalues --- 0.05575 0.05589 0.05676 0.06638 0.07064 Eigenvalues --- 0.08455 0.08785 0.11873 0.12173 0.12523 Eigenvalues --- 0.14138 0.15892 0.15996 0.15998 0.16004 Eigenvalues --- 0.16019 0.16086 0.16160 0.16700 0.17185 Eigenvalues --- 0.21489 0.22314 0.23820 0.27143 0.28547 Eigenvalues --- 0.29303 0.29909 0.30531 0.32193 0.33860 Eigenvalues --- 0.34012 0.34110 0.34147 0.34192 0.34249 Eigenvalues --- 0.34324 0.34350 0.34358 0.34391 0.34530 Eigenvalues --- 0.36994 0.37494 0.38609 0.53161 0.58321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.29517005D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22808 -0.03203 -0.45874 0.23755 0.02514 Iteration 1 RMS(Cart)= 0.00036016 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00000 0.00001 0.00000 0.00001 2.05912 R2 2.05997 0.00000 0.00001 0.00000 0.00001 2.05998 R3 2.05861 0.00000 0.00000 0.00000 0.00001 2.05862 R4 2.87599 0.00000 0.00000 0.00000 0.00000 2.87599 R5 2.90540 0.00000 -0.00002 0.00001 -0.00001 2.90539 R6 2.88623 0.00001 0.00001 0.00000 0.00001 2.88624 R7 2.69620 0.00001 0.00008 -0.00001 0.00007 2.69627 R8 2.06722 0.00001 0.00002 0.00000 0.00002 2.06724 R9 2.06229 0.00000 0.00001 0.00000 0.00001 2.06230 R10 2.88033 0.00001 0.00002 0.00000 0.00002 2.88035 R11 2.06436 0.00001 0.00003 -0.00001 0.00002 2.06438 R12 2.06353 0.00000 0.00001 0.00000 0.00001 2.06354 R13 2.86233 0.00001 0.00001 0.00001 0.00002 2.86235 R14 2.05963 0.00000 0.00001 -0.00001 0.00000 2.05962 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.73611 0.00000 0.00004 0.00000 0.00004 2.73615 R17 2.06162 0.00000 0.00001 0.00000 0.00001 2.06163 R18 2.06283 0.00000 0.00001 0.00000 0.00001 2.06284 R19 2.05856 0.00000 0.00001 0.00000 0.00001 2.05857 R20 1.80970 0.00001 0.00000 0.00001 0.00001 1.80971 R21 2.45932 -0.00004 -0.00011 0.00002 -0.00009 2.45923 A1 1.89696 0.00000 -0.00001 0.00000 -0.00001 1.89695 A2 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A3 1.92396 0.00000 0.00000 0.00000 0.00000 1.92395 A4 1.89750 0.00000 -0.00001 0.00000 -0.00001 1.89749 A5 1.93216 0.00000 -0.00001 0.00000 -0.00001 1.93215 A6 1.92129 0.00000 0.00003 -0.00001 0.00003 1.92131 A7 1.90584 0.00000 -0.00001 0.00000 0.00000 1.90584 A8 1.92446 0.00000 0.00001 -0.00001 0.00000 1.92446 A9 1.83349 0.00000 -0.00004 0.00000 -0.00004 1.83345 A10 1.95496 0.00000 0.00005 0.00000 0.00005 1.95501 A11 1.92474 0.00000 -0.00001 0.00001 -0.00001 1.92474 A12 1.91652 0.00000 -0.00001 0.00000 -0.00001 1.91652 A13 1.89303 0.00000 0.00002 -0.00002 0.00000 1.89303 A14 1.87314 0.00000 0.00000 0.00003 0.00003 1.87317 A15 2.01465 0.00000 0.00002 0.00001 0.00003 2.01468 A16 1.86808 0.00000 -0.00004 0.00000 -0.00004 1.86804 A17 1.90298 0.00000 0.00000 -0.00001 0.00000 1.90297 A18 1.90655 0.00000 0.00000 -0.00002 -0.00002 1.90653 A19 1.93985 0.00000 -0.00003 0.00000 -0.00003 1.93982 A20 1.93404 0.00000 0.00000 0.00000 0.00000 1.93404 A21 1.97353 0.00000 -0.00002 0.00002 0.00001 1.97354 A22 1.86923 0.00000 -0.00003 0.00002 0.00000 1.86923 A23 1.87649 0.00000 0.00005 -0.00004 0.00001 1.87650 A24 1.86582 0.00000 0.00003 0.00000 0.00003 1.86584 A25 1.95397 0.00001 0.00004 0.00001 0.00004 1.95402 A26 1.95305 0.00000 0.00001 0.00001 0.00001 1.95306 A27 1.95227 -0.00001 -0.00008 -0.00002 -0.00010 1.95217 A28 1.91757 0.00000 0.00002 0.00003 0.00005 1.91762 A29 1.81018 0.00000 0.00003 -0.00002 0.00001 1.81019 A30 1.86992 0.00000 -0.00001 -0.00001 -0.00002 1.86990 A31 1.93763 0.00000 0.00002 0.00000 0.00002 1.93765 A32 1.94547 0.00000 0.00002 0.00001 0.00003 1.94550 A33 1.91733 0.00000 0.00001 0.00000 0.00000 1.91733 A34 1.88387 0.00000 -0.00002 0.00000 -0.00002 1.88385 A35 1.89511 0.00000 -0.00002 0.00000 -0.00002 1.89509 A36 1.88277 0.00000 -0.00001 0.00000 -0.00002 1.88275 A37 1.90765 0.00000 -0.00002 -0.00002 -0.00004 1.90762 A38 1.94562 -0.00001 0.00001 -0.00006 -0.00004 1.94558 D1 1.01325 0.00000 0.00006 0.00006 0.00012 1.01337 D2 -3.11489 0.00000 0.00013 0.00005 0.00019 -3.11471 D3 -1.05101 0.00000 0.00010 0.00005 0.00015 -1.05086 D4 -1.08622 0.00000 0.00008 0.00006 0.00014 -1.08608 D5 1.06882 0.00000 0.00015 0.00005 0.00021 1.06903 D6 3.13271 0.00000 0.00012 0.00005 0.00017 3.13288 D7 3.09856 0.00000 0.00008 0.00006 0.00014 3.09870 D8 -1.02958 0.00000 0.00015 0.00005 0.00021 -1.02937 D9 1.03431 0.00000 0.00012 0.00005 0.00017 1.03448 D10 1.00102 0.00000 0.00024 0.00003 0.00027 1.00129 D11 -1.01164 0.00000 0.00028 0.00002 0.00030 -1.01134 D12 3.14159 0.00000 0.00027 0.00002 0.00029 -3.14131 D13 -1.13584 0.00000 0.00019 0.00005 0.00024 -1.13560 D14 3.13469 0.00000 0.00023 0.00004 0.00027 3.13496 D15 1.00473 0.00000 0.00022 0.00004 0.00026 1.00499 D16 3.00724 0.00000 0.00018 0.00004 0.00022 3.00746 D17 0.99458 0.00000 0.00022 0.00003 0.00025 0.99483 D18 -1.13538 0.00000 0.00021 0.00003 0.00024 -1.13514 D19 -1.14671 0.00000 0.00004 0.00001 0.00006 -1.14666 D20 3.03557 0.00000 0.00004 0.00001 0.00005 3.03562 D21 0.94963 0.00000 0.00004 0.00001 0.00005 0.94967 D22 0.97951 0.00000 0.00008 0.00000 0.00009 0.97960 D23 -1.12139 0.00000 0.00008 0.00000 0.00008 -1.12131 D24 3.07585 0.00000 0.00008 0.00000 0.00008 3.07593 D25 3.12428 0.00000 0.00009 0.00001 0.00011 3.12439 D26 1.02338 0.00000 0.00009 0.00001 0.00010 1.02348 D27 -1.06257 0.00000 0.00009 0.00001 0.00010 -1.06247 D28 -3.01335 0.00000 0.00026 0.00003 0.00029 -3.01305 D29 1.21839 0.00000 0.00030 0.00002 0.00032 1.21871 D30 -0.94411 0.00000 0.00025 0.00002 0.00027 -0.94384 D31 0.95485 0.00000 0.00017 0.00017 0.00034 0.95519 D32 -1.12148 0.00000 0.00023 0.00014 0.00037 -1.12111 D33 3.06726 0.00000 0.00020 0.00013 0.00033 3.06759 D34 3.09012 0.00000 0.00021 0.00015 0.00036 3.09048 D35 1.01378 0.00000 0.00026 0.00013 0.00039 1.01417 D36 -1.08066 0.00000 0.00024 0.00011 0.00035 -1.08031 D37 -1.15711 0.00000 0.00017 0.00013 0.00030 -1.15681 D38 3.04974 0.00000 0.00022 0.00011 0.00033 3.05006 D39 0.95529 0.00000 0.00020 0.00009 0.00029 0.95558 D40 0.89862 0.00000 0.00005 0.00000 0.00005 0.89867 D41 3.06019 0.00000 0.00011 0.00006 0.00016 3.06035 D42 -1.12459 0.00000 0.00004 0.00004 0.00008 -1.12451 D43 3.04654 0.00000 0.00004 -0.00002 0.00002 3.04656 D44 -1.07508 0.00000 0.00009 0.00004 0.00013 -1.07495 D45 1.02333 0.00000 0.00003 0.00002 0.00005 1.02337 D46 -1.23445 0.00000 0.00005 -0.00001 0.00004 -1.23441 D47 0.92712 0.00000 0.00010 0.00005 0.00015 0.92726 D48 3.02552 0.00000 0.00004 0.00003 0.00006 3.02558 D49 -1.24172 0.00000 -0.00048 -0.00024 -0.00071 -1.24244 D50 2.93251 0.00000 -0.00050 -0.00022 -0.00072 2.93179 D51 0.90460 -0.00001 -0.00053 -0.00025 -0.00077 0.90382 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-8.834538D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5375 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5273 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4268 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5242 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5147 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4479 -DE/DX = 0.0 ! ! R17 R(15,16) 1.091 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0916 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9577 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6879 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3558 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2346 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7186 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7049 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0816 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1967 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2635 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.0513 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.011 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2797 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8087 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4625 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3232 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4308 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0329 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0326 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2371 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.1455 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8125 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0749 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0991 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.5148 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9034 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9545 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9014 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8569 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8686 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.7159 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1387 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0177 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4674 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8546 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9377 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5816 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8747 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.3005 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.4759 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.0548 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.4703 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.2183 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.2361 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.2389 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.4908 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.5345 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9905 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.2614 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.3541 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.9628 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -180.0004 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -65.0787 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.6044 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.5668 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 172.3022 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.9853 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -65.0523 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.7018 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.9255 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4096 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.1217 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.251 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.2331 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.0079 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.6352 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8807 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -172.6521 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.8085 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.0936 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.709 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.2563 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 175.741 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.0507 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.0855 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -61.9173 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.2977 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 174.7371 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 54.7343 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.4872 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.3358 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -64.4345 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.5539 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.5975 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 58.6322 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.7287 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.1199 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 173.3496 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -71.1455 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 168.0205 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 51.8296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.087244 -1.754335 1.336601 2 6 0 2.540232 -0.814123 1.023388 3 1 0 2.681219 -0.184553 1.902054 4 1 0 3.515262 -1.031113 0.588694 5 6 0 1.654731 -0.118544 -0.000463 6 6 0 0.265693 0.122296 0.613037 7 1 0 0.387707 0.713288 1.525461 8 1 0 -0.130342 -0.849608 0.912257 9 6 0 -0.740707 0.815928 -0.297587 10 1 0 -0.850252 0.280877 -1.243677 11 1 0 -0.412414 1.829265 -0.537956 12 6 0 -2.118115 0.934382 0.321257 13 1 0 -2.080744 1.374896 1.317475 14 1 0 -2.799332 1.503338 -0.309682 15 6 0 2.307057 1.180871 -0.468144 16 1 0 2.372334 1.901784 0.348079 17 1 0 1.741421 1.642270 -1.279786 18 1 0 3.312981 0.978988 -0.834251 19 8 0 1.561556 -1.032867 -1.091792 20 1 0 1.109987 -0.608967 -1.822200 21 8 0 -2.723314 -0.362342 0.541760 22 8 0 -3.071165 -0.922771 -0.580115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089632 0.000000 3 H 1.771089 1.090087 0.000000 4 H 1.766819 1.089371 1.771217 0.000000 5 C 2.156529 1.521910 2.162777 2.154405 0.000000 6 C 2.713547 2.493751 2.755084 3.448282 1.537470 7 H 3.002208 2.686712 2.491613 3.701631 2.150753 8 H 2.432341 2.673120 3.053992 3.664432 2.134010 9 C 4.156216 3.894432 4.189148 4.723381 2.588367 10 H 4.407812 4.223031 4.752214 4.912903 2.824901 11 H 4.754413 4.259508 4.424893 4.987759 2.890666 12 C 5.093640 5.024983 5.175378 5.972406 3.930207 13 H 5.211965 5.121690 5.044789 6.134761 4.233332 14 H 6.099287 5.971486 6.146315 6.863281 4.750242 15 C 3.452659 2.501807 2.760837 2.733046 1.527329 16 H 3.798113 2.803638 2.619743 3.156908 2.172133 17 H 4.301395 3.460719 3.787428 3.712776 2.178222 18 H 3.699471 2.695035 3.039789 2.471072 2.156287 19 O 2.587268 2.340863 3.307022 2.577014 1.426768 20 H 3.499274 3.191404 4.064353 3.431612 1.963667 21 O 5.070591 5.304808 5.575929 6.274496 4.418227 22 O 5.565473 5.837020 6.308411 6.690208 4.828755 6 7 8 9 10 6 C 0.000000 7 H 1.093926 0.000000 8 H 1.091317 1.756996 0.000000 9 C 1.524205 2.146475 2.147156 0.000000 10 H 2.172066 3.063927 2.538567 1.092414 0.000000 11 H 2.167569 2.478565 3.059255 1.091972 1.757057 12 C 2.535184 2.788931 2.735534 1.514679 2.117443 13 H 2.751546 2.564027 2.986083 2.171766 3.044748 14 H 3.486125 3.761535 3.762047 2.170395 2.483077 15 C 2.541004 2.806599 3.459663 3.074270 3.373432 16 H 2.770328 2.595669 3.761893 3.359611 3.942853 17 H 2.840929 3.250378 3.810250 2.794372 2.927707 18 H 3.480593 3.767766 4.272063 4.092308 4.241167 19 O 2.433127 3.358123 2.629128 3.057650 2.750602 20 H 2.679172 3.671087 3.012238 2.789237 2.229137 21 O 3.028881 3.435564 2.664245 2.454294 2.666436 22 O 3.694644 4.367371 3.298632 2.921290 2.611807 11 12 13 14 15 11 H 0.000000 12 C 2.109141 0.000000 13 H 2.536217 1.089909 0.000000 14 H 2.419858 1.088968 1.783398 0.000000 15 C 2.796571 4.501784 4.741189 5.119014 0.000000 16 H 2.923207 4.593552 4.587727 5.228531 1.090961 17 H 2.285670 4.237979 4.628844 4.645303 1.091602 18 H 3.832666 5.552836 5.820561 6.157149 1.089346 19 O 3.520666 4.405310 4.986807 5.105035 2.417715 20 H 3.148327 4.170969 4.896329 4.693860 2.543612 21 O 3.362913 1.447889 2.008140 2.052193 5.357802 22 O 3.826804 2.273717 3.140232 2.456223 5.776082 16 17 18 19 20 16 H 0.000000 17 H 1.765033 0.000000 18 H 1.770388 1.763021 0.000000 19 O 3.367902 2.687760 2.679809 0.000000 20 H 3.550704 2.400207 2.889780 0.957654 0.000000 21 O 5.579374 5.222103 6.334780 4.634459 4.510358 22 O 6.202527 5.498178 6.666228 4.662193 4.373018 21 22 21 O 0.000000 22 O 1.301416 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.081641 -1.743044 1.348288 2 6 0 2.533476 -0.804025 1.029873 3 1 0 2.672883 -0.169083 1.904918 4 1 0 3.509147 -1.022132 0.597180 5 6 0 1.647712 -0.115799 0.001293 6 6 0 0.257865 0.126599 0.612345 7 1 0 0.378332 0.723135 1.521360 8 1 0 -0.136959 -0.844110 0.916996 9 6 0 -0.748879 0.813368 -0.303087 10 1 0 -0.856935 0.272591 -1.246089 11 1 0 -0.421902 1.825754 -0.549182 12 6 0 -2.126919 0.933430 0.314038 13 1 0 -2.090936 1.379859 1.307671 14 1 0 -2.808505 1.497652 -0.320741 15 6 0 2.298469 1.181801 -0.473558 16 1 0 2.362079 1.907606 0.338451 17 1 0 1.732757 1.637575 -1.288318 18 1 0 3.304961 0.979252 -0.837731 19 8 0 1.556693 -1.036671 -1.084698 20 1 0 1.105042 -0.617749 -1.817922 21 8 0 -2.730371 -0.362866 0.541734 22 8 0 -3.076564 -0.930407 -0.577074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0376148 0.7535376 0.7228549 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37576 -19.32350 -19.25157 -10.35601 -10.34999 Alpha occ. eigenvalues -- -10.30364 -10.28900 -10.28127 -10.27277 -1.31028 Alpha occ. eigenvalues -- -1.13030 -0.99122 -0.91350 -0.86903 -0.79857 Alpha occ. eigenvalues -- -0.78624 -0.71197 -0.66860 -0.62614 -0.61317 Alpha occ. eigenvalues -- -0.59703 -0.58474 -0.55608 -0.53812 -0.53555 Alpha occ. eigenvalues -- -0.50387 -0.49217 -0.47849 -0.46986 -0.45593 Alpha occ. eigenvalues -- -0.44888 -0.43667 -0.43044 -0.40315 -0.37148 Alpha occ. eigenvalues -- -0.36763 -0.35999 Alpha virt. eigenvalues -- 0.02487 0.03362 0.03408 0.04297 0.05034 Alpha virt. eigenvalues -- 0.05265 0.05697 0.05999 0.06438 0.07471 Alpha virt. eigenvalues -- 0.07950 0.08303 0.08600 0.10111 0.10635 Alpha virt. eigenvalues -- 0.10890 0.11469 0.11589 0.11966 0.12596 Alpha virt. eigenvalues -- 0.12694 0.13189 0.13361 0.14060 0.14217 Alpha virt. eigenvalues -- 0.14327 0.15309 0.15499 0.15806 0.16329 Alpha virt. eigenvalues -- 0.16921 0.17618 0.18054 0.18597 0.19124 Alpha virt. eigenvalues -- 0.19336 0.20568 0.20698 0.21043 0.21825 Alpha virt. eigenvalues -- 0.22270 0.22482 0.23174 0.23538 0.23857 Alpha virt. eigenvalues -- 0.24119 0.24698 0.25040 0.25534 0.25957 Alpha virt. eigenvalues -- 0.26420 0.27139 0.27387 0.28112 0.28436 Alpha virt. eigenvalues -- 0.28965 0.29174 0.29634 0.30016 0.30529 Alpha virt. eigenvalues -- 0.31132 0.31606 0.32048 0.32443 0.33386 Alpha virt. eigenvalues -- 0.33908 0.34657 0.34956 0.35164 0.35635 Alpha virt. eigenvalues -- 0.36122 0.36422 0.36953 0.37408 0.37571 Alpha virt. eigenvalues -- 0.37874 0.38859 0.39247 0.39361 0.39972 Alpha virt. eigenvalues -- 0.40654 0.41013 0.41291 0.41609 0.41809 Alpha virt. eigenvalues -- 0.41995 0.42623 0.42969 0.43283 0.43760 Alpha virt. eigenvalues -- 0.44411 0.44851 0.44906 0.45355 0.46026 Alpha virt. eigenvalues -- 0.46722 0.47531 0.47714 0.48266 0.48484 Alpha virt. eigenvalues -- 0.49187 0.49688 0.50287 0.50600 0.51239 Alpha virt. eigenvalues -- 0.52036 0.52500 0.53060 0.53178 0.53568 Alpha virt. eigenvalues -- 0.53926 0.54528 0.55056 0.55224 0.55769 Alpha virt. eigenvalues -- 0.56319 0.57430 0.58040 0.58328 0.58467 Alpha virt. eigenvalues -- 0.58575 0.59503 0.60108 0.60923 0.61433 Alpha virt. eigenvalues -- 0.62115 0.62736 0.63101 0.63410 0.64101 Alpha virt. eigenvalues -- 0.64511 0.66308 0.66923 0.67702 0.68612 Alpha virt. eigenvalues -- 0.68893 0.69132 0.70569 0.71337 0.71800 Alpha virt. eigenvalues -- 0.72400 0.73143 0.73861 0.74051 0.74886 Alpha virt. eigenvalues -- 0.75067 0.75577 0.76750 0.76991 0.77861 Alpha virt. eigenvalues -- 0.78485 0.79637 0.79804 0.79956 0.80690 Alpha virt. eigenvalues -- 0.81161 0.81741 0.82133 0.82885 0.83174 Alpha virt. eigenvalues -- 0.84239 0.84708 0.85086 0.85884 0.86577 Alpha virt. eigenvalues -- 0.86685 0.87205 0.88136 0.88804 0.89075 Alpha virt. eigenvalues -- 0.89596 0.90048 0.90574 0.91508 0.92005 Alpha virt. eigenvalues -- 0.92505 0.92962 0.93536 0.94032 0.95031 Alpha virt. eigenvalues -- 0.95503 0.96334 0.97012 0.97563 0.98021 Alpha virt. eigenvalues -- 0.98414 0.98724 0.99067 0.99646 1.00953 Alpha virt. eigenvalues -- 1.01235 1.02474 1.03093 1.03408 1.03869 Alpha virt. eigenvalues -- 1.03998 1.05379 1.05507 1.06191 1.06535 Alpha virt. eigenvalues -- 1.07775 1.08510 1.09382 1.09911 1.10087 Alpha virt. eigenvalues -- 1.10461 1.11049 1.12211 1.12798 1.13170 Alpha virt. eigenvalues -- 1.14024 1.14512 1.14547 1.15382 1.16239 Alpha virt. eigenvalues -- 1.17287 1.17746 1.18494 1.18848 1.19769 Alpha virt. eigenvalues -- 1.20133 1.20428 1.21781 1.22808 1.23084 Alpha virt. eigenvalues -- 1.23925 1.24182 1.24807 1.26076 1.26690 Alpha virt. eigenvalues -- 1.27666 1.28364 1.29180 1.30565 1.30886 Alpha virt. eigenvalues -- 1.32022 1.32983 1.33414 1.34040 1.34741 Alpha virt. eigenvalues -- 1.35306 1.36128 1.36909 1.37773 1.38842 Alpha virt. eigenvalues -- 1.39171 1.39967 1.40337 1.41239 1.41684 Alpha virt. eigenvalues -- 1.43252 1.44439 1.44911 1.45849 1.46543 Alpha virt. eigenvalues -- 1.46735 1.47318 1.48790 1.49504 1.49620 Alpha virt. eigenvalues -- 1.50388 1.51271 1.51648 1.52819 1.53162 Alpha virt. eigenvalues -- 1.54518 1.54704 1.55275 1.55522 1.56093 Alpha virt. eigenvalues -- 1.56784 1.57399 1.58312 1.58485 1.59396 Alpha virt. eigenvalues -- 1.60020 1.60452 1.60878 1.61610 1.62230 Alpha virt. eigenvalues -- 1.63438 1.63721 1.63966 1.64514 1.64986 Alpha virt. eigenvalues -- 1.66030 1.66441 1.67545 1.67983 1.68710 Alpha virt. eigenvalues -- 1.69558 1.70839 1.71574 1.71955 1.72406 Alpha virt. eigenvalues -- 1.73833 1.74561 1.75170 1.75432 1.75982 Alpha virt. eigenvalues -- 1.77212 1.78546 1.79124 1.79275 1.80535 Alpha virt. eigenvalues -- 1.80563 1.81668 1.81999 1.83382 1.83953 Alpha virt. eigenvalues -- 1.85334 1.85440 1.87081 1.87480 1.88479 Alpha virt. eigenvalues -- 1.89553 1.90264 1.91023 1.92387 1.92748 Alpha virt. eigenvalues -- 1.93272 1.94353 1.95157 1.95528 1.97248 Alpha virt. eigenvalues -- 1.97593 1.98231 1.99264 2.00184 2.01138 Alpha virt. eigenvalues -- 2.01828 2.03258 2.04408 2.04521 2.05690 Alpha virt. eigenvalues -- 2.06380 2.06529 2.07597 2.09473 2.10210 Alpha virt. eigenvalues -- 2.10403 2.11627 2.12969 2.13651 2.14916 Alpha virt. eigenvalues -- 2.15064 2.15800 2.17408 2.18400 2.18676 Alpha virt. eigenvalues -- 2.18968 2.19604 2.20403 2.21745 2.22315 Alpha virt. eigenvalues -- 2.24134 2.24790 2.26446 2.27416 2.28309 Alpha virt. eigenvalues -- 2.29222 2.30437 2.31293 2.32938 2.34284 Alpha virt. eigenvalues -- 2.35960 2.36023 2.37286 2.37830 2.39154 Alpha virt. eigenvalues -- 2.40812 2.42465 2.42880 2.44976 2.46226 Alpha virt. eigenvalues -- 2.47546 2.48687 2.50362 2.50525 2.53230 Alpha virt. eigenvalues -- 2.54764 2.55039 2.56759 2.60512 2.63064 Alpha virt. eigenvalues -- 2.63948 2.65094 2.65514 2.66830 2.68794 Alpha virt. eigenvalues -- 2.70215 2.72432 2.74563 2.75560 2.77693 Alpha virt. eigenvalues -- 2.80432 2.82250 2.84549 2.89284 2.90039 Alpha virt. eigenvalues -- 2.91005 2.91792 2.92636 2.94245 2.96431 Alpha virt. eigenvalues -- 2.99278 3.01225 3.02214 3.03263 3.04919 Alpha virt. eigenvalues -- 3.07157 3.09793 3.12837 3.14320 3.18005 Alpha virt. eigenvalues -- 3.20428 3.23016 3.26541 3.26789 3.28075 Alpha virt. eigenvalues -- 3.30351 3.32688 3.33367 3.34737 3.36920 Alpha virt. eigenvalues -- 3.37208 3.38776 3.39841 3.40186 3.41164 Alpha virt. eigenvalues -- 3.44039 3.45657 3.46037 3.47782 3.47931 Alpha virt. eigenvalues -- 3.49748 3.50419 3.51124 3.53465 3.53736 Alpha virt. eigenvalues -- 3.54659 3.56753 3.56850 3.58455 3.58550 Alpha virt. eigenvalues -- 3.59317 3.60614 3.62006 3.62334 3.63298 Alpha virt. eigenvalues -- 3.65403 3.65604 3.66925 3.68066 3.68535 Alpha virt. eigenvalues -- 3.69522 3.71001 3.71470 3.72196 3.73679 Alpha virt. eigenvalues -- 3.74956 3.75940 3.76809 3.77612 3.79740 Alpha virt. eigenvalues -- 3.80728 3.81242 3.81865 3.82597 3.83765 Alpha virt. eigenvalues -- 3.84846 3.86356 3.88878 3.89885 3.90376 Alpha virt. eigenvalues -- 3.91052 3.92178 3.92624 3.94830 3.96302 Alpha virt. eigenvalues -- 3.97644 3.98721 3.99352 4.00366 4.03093 Alpha virt. eigenvalues -- 4.05668 4.06326 4.06666 4.07683 4.07876 Alpha virt. eigenvalues -- 4.08212 4.10186 4.10944 4.12296 4.13330 Alpha virt. eigenvalues -- 4.15288 4.15618 4.17061 4.18285 4.19228 Alpha virt. eigenvalues -- 4.20665 4.21906 4.22841 4.25487 4.26367 Alpha virt. eigenvalues -- 4.27420 4.29571 4.31078 4.31707 4.33275 Alpha virt. eigenvalues -- 4.34356 4.35476 4.37152 4.39231 4.40683 Alpha virt. eigenvalues -- 4.42817 4.43526 4.44815 4.45342 4.46174 Alpha virt. eigenvalues -- 4.46941 4.48210 4.50683 4.51189 4.53015 Alpha virt. eigenvalues -- 4.53801 4.55694 4.57071 4.58063 4.59891 Alpha virt. eigenvalues -- 4.60269 4.62208 4.63641 4.64619 4.65282 Alpha virt. eigenvalues -- 4.66226 4.69358 4.71587 4.73170 4.74072 Alpha virt. eigenvalues -- 4.74703 4.75644 4.76429 4.78258 4.79848 Alpha virt. eigenvalues -- 4.82378 4.83718 4.84341 4.87266 4.88721 Alpha virt. eigenvalues -- 4.90742 4.91640 4.92714 4.93030 4.94635 Alpha virt. eigenvalues -- 5.00180 5.01474 5.02240 5.03256 5.04614 Alpha virt. eigenvalues -- 5.05803 5.07330 5.08113 5.09484 5.10618 Alpha virt. eigenvalues -- 5.11454 5.12957 5.13709 5.15437 5.16328 Alpha virt. eigenvalues -- 5.17918 5.18253 5.20435 5.21251 5.23571 Alpha virt. eigenvalues -- 5.23967 5.24835 5.28181 5.29803 5.30267 Alpha virt. eigenvalues -- 5.31856 5.33266 5.34880 5.36938 5.38066 Alpha virt. eigenvalues -- 5.39387 5.40742 5.42491 5.44256 5.45520 Alpha virt. eigenvalues -- 5.46323 5.49543 5.52329 5.52429 5.54978 Alpha virt. eigenvalues -- 5.58527 5.59044 5.60996 5.61696 5.65097 Alpha virt. eigenvalues -- 5.66692 5.69373 5.72373 5.73403 5.80178 Alpha virt. eigenvalues -- 5.80550 5.84279 5.85801 5.87954 5.88828 Alpha virt. eigenvalues -- 5.89482 5.92468 5.93760 5.95852 5.98025 Alpha virt. eigenvalues -- 5.98811 6.01343 6.05467 6.06426 6.09917 Alpha virt. eigenvalues -- 6.15003 6.16491 6.18699 6.20006 6.25148 Alpha virt. eigenvalues -- 6.25363 6.33479 6.39761 6.41688 6.46775 Alpha virt. eigenvalues -- 6.49360 6.53736 6.57849 6.58994 6.59812 Alpha virt. eigenvalues -- 6.61460 6.63874 6.65506 6.67887 6.68459 Alpha virt. eigenvalues -- 6.70883 6.75152 6.76187 6.78500 6.79671 Alpha virt. eigenvalues -- 6.82777 6.87424 6.92445 6.96165 7.08056 Alpha virt. eigenvalues -- 7.08946 7.12145 7.16097 7.18575 7.23648 Alpha virt. eigenvalues -- 7.25460 7.27293 7.33120 7.36948 7.43426 Alpha virt. eigenvalues -- 7.55598 7.66930 7.75940 7.92463 7.97066 Alpha virt. eigenvalues -- 8.23955 8.33456 13.24230 14.85653 16.75946 Alpha virt. eigenvalues -- 17.35503 17.63339 17.78528 18.20425 18.33146 Alpha virt. eigenvalues -- 19.42279 Beta occ. eigenvalues -- -19.36694 -19.30663 -19.25157 -10.35636 -10.34999 Beta occ. eigenvalues -- -10.30337 -10.28900 -10.28127 -10.27277 -1.28200 Beta occ. eigenvalues -- -1.13029 -0.96326 -0.90895 -0.86265 -0.79848 Beta occ. eigenvalues -- -0.78075 -0.70584 -0.66797 -0.60970 -0.60648 Beta occ. eigenvalues -- -0.58552 -0.56417 -0.54500 -0.53681 -0.52628 Beta occ. eigenvalues -- -0.49855 -0.47947 -0.47088 -0.45830 -0.45468 Beta occ. eigenvalues -- -0.44511 -0.43592 -0.42840 -0.40145 -0.36225 Beta occ. eigenvalues -- -0.35107 Beta virt. eigenvalues -- -0.03361 0.02532 0.03377 0.03436 0.04327 Beta virt. eigenvalues -- 0.05084 0.05270 0.05733 0.06027 0.06455 Beta virt. eigenvalues -- 0.07492 0.07974 0.08325 0.08627 0.10154 Beta virt. eigenvalues -- 0.10658 0.10983 0.11496 0.11635 0.12012 Beta virt. eigenvalues -- 0.12614 0.12712 0.13198 0.13379 0.14075 Beta virt. eigenvalues -- 0.14271 0.14345 0.15499 0.15682 0.15883 Beta virt. eigenvalues -- 0.16370 0.16975 0.17661 0.18115 0.18686 Beta virt. eigenvalues -- 0.19289 0.19445 0.20711 0.20731 0.21088 Beta virt. eigenvalues -- 0.21975 0.22328 0.22637 0.23250 0.23675 Beta virt. eigenvalues -- 0.23955 0.24311 0.24761 0.25097 0.25645 Beta virt. eigenvalues -- 0.26312 0.26462 0.27332 0.27434 0.28397 Beta virt. eigenvalues -- 0.28487 0.29004 0.29339 0.29702 0.30106 Beta virt. eigenvalues -- 0.30567 0.31201 0.31611 0.32109 0.32587 Beta virt. eigenvalues -- 0.33416 0.33978 0.34673 0.35001 0.35208 Beta virt. eigenvalues -- 0.35659 0.36150 0.36459 0.36969 0.37428 Beta virt. eigenvalues -- 0.37620 0.37878 0.38873 0.39262 0.39387 Beta virt. eigenvalues -- 0.39994 0.40682 0.41045 0.41383 0.41629 Beta virt. eigenvalues -- 0.41840 0.42027 0.42659 0.42992 0.43300 Beta virt. eigenvalues -- 0.43772 0.44441 0.44890 0.44927 0.45436 Beta virt. eigenvalues -- 0.46055 0.46762 0.47559 0.47735 0.48330 Beta virt. eigenvalues -- 0.48542 0.49206 0.49715 0.50307 0.50650 Beta virt. eigenvalues -- 0.51269 0.52044 0.52512 0.53093 0.53209 Beta virt. eigenvalues -- 0.53596 0.53935 0.54568 0.55089 0.55309 Beta virt. eigenvalues -- 0.55775 0.56371 0.57456 0.58088 0.58388 Beta virt. eigenvalues -- 0.58518 0.58592 0.59575 0.60142 0.60952 Beta virt. eigenvalues -- 0.61466 0.62154 0.62790 0.63134 0.63444 Beta virt. eigenvalues -- 0.64133 0.64605 0.66352 0.66986 0.67729 Beta virt. eigenvalues -- 0.68662 0.68924 0.69247 0.70665 0.71371 Beta virt. eigenvalues -- 0.71842 0.72430 0.73193 0.73884 0.74064 Beta virt. eigenvalues -- 0.74902 0.75303 0.75691 0.76809 0.77074 Beta virt. eigenvalues -- 0.77913 0.78638 0.79683 0.79833 0.80234 Beta virt. eigenvalues -- 0.80744 0.81315 0.81778 0.82258 0.82995 Beta virt. eigenvalues -- 0.83238 0.84272 0.84786 0.85161 0.85932 Beta virt. eigenvalues -- 0.86708 0.86776 0.87261 0.88269 0.88860 Beta virt. eigenvalues -- 0.89129 0.89614 0.90079 0.90657 0.91584 Beta virt. eigenvalues -- 0.92215 0.92610 0.93140 0.93579 0.94139 Beta virt. eigenvalues -- 0.95093 0.95545 0.96372 0.97060 0.97622 Beta virt. eigenvalues -- 0.98072 0.98546 0.98889 0.99156 0.99788 Beta virt. eigenvalues -- 1.01111 1.01314 1.02540 1.03212 1.03502 Beta virt. eigenvalues -- 1.03919 1.04150 1.05416 1.05551 1.06285 Beta virt. eigenvalues -- 1.06544 1.07932 1.08554 1.09390 1.09956 Beta virt. eigenvalues -- 1.10138 1.10513 1.11086 1.12236 1.12874 Beta virt. eigenvalues -- 1.13205 1.14054 1.14533 1.14610 1.15444 Beta virt. eigenvalues -- 1.16242 1.17310 1.17762 1.18587 1.18863 Beta virt. eigenvalues -- 1.19808 1.20153 1.20481 1.21805 1.22865 Beta virt. eigenvalues -- 1.23153 1.23934 1.24297 1.24866 1.26105 Beta virt. eigenvalues -- 1.26764 1.27698 1.28396 1.29310 1.30592 Beta virt. eigenvalues -- 1.30944 1.32067 1.33037 1.33448 1.34125 Beta virt. eigenvalues -- 1.34768 1.35393 1.36226 1.36982 1.37814 Beta virt. eigenvalues -- 1.38887 1.39198 1.39991 1.40357 1.41314 Beta virt. eigenvalues -- 1.41743 1.43304 1.44442 1.45066 1.45890 Beta virt. eigenvalues -- 1.46589 1.46774 1.47440 1.48843 1.49623 Beta virt. eigenvalues -- 1.49683 1.50460 1.51303 1.51737 1.52915 Beta virt. eigenvalues -- 1.53264 1.54553 1.54767 1.55315 1.55587 Beta virt. eigenvalues -- 1.56170 1.56816 1.57439 1.58509 1.58520 Beta virt. eigenvalues -- 1.59466 1.60069 1.60551 1.60915 1.61656 Beta virt. eigenvalues -- 1.62261 1.63487 1.63773 1.63994 1.64541 Beta virt. eigenvalues -- 1.65035 1.66052 1.66479 1.67639 1.68013 Beta virt. eigenvalues -- 1.68763 1.69632 1.70918 1.71609 1.71987 Beta virt. eigenvalues -- 1.72436 1.73889 1.74636 1.75230 1.75471 Beta virt. eigenvalues -- 1.76085 1.77364 1.78571 1.79171 1.79316 Beta virt. eigenvalues -- 1.80605 1.80641 1.81747 1.82052 1.83642 Beta virt. eigenvalues -- 1.84217 1.85357 1.85468 1.87170 1.87569 Beta virt. eigenvalues -- 1.88580 1.89600 1.90331 1.91060 1.92446 Beta virt. eigenvalues -- 1.92806 1.93506 1.94476 1.95270 1.95589 Beta virt. eigenvalues -- 1.97376 1.97968 1.98337 1.99367 2.00219 Beta virt. eigenvalues -- 2.01635 2.01987 2.03462 2.04470 2.04843 Beta virt. eigenvalues -- 2.05916 2.06599 2.06640 2.07688 2.09571 Beta virt. eigenvalues -- 2.10441 2.10602 2.11761 2.13284 2.13783 Beta virt. eigenvalues -- 2.15210 2.15526 2.16275 2.17751 2.18592 Beta virt. eigenvalues -- 2.18883 2.19431 2.19755 2.20686 2.22223 Beta virt. eigenvalues -- 2.22847 2.24402 2.24954 2.27132 2.27925 Beta virt. eigenvalues -- 2.28521 2.29626 2.30792 2.31617 2.33116 Beta virt. eigenvalues -- 2.34439 2.36115 2.36275 2.37523 2.38023 Beta virt. eigenvalues -- 2.39375 2.41189 2.42715 2.43051 2.45078 Beta virt. eigenvalues -- 2.46633 2.47827 2.49057 2.50503 2.50693 Beta virt. eigenvalues -- 2.53355 2.54895 2.55541 2.57034 2.60598 Beta virt. eigenvalues -- 2.63178 2.64267 2.65330 2.65693 2.67264 Beta virt. eigenvalues -- 2.68930 2.70444 2.72552 2.74832 2.75668 Beta virt. eigenvalues -- 2.78094 2.80596 2.82574 2.84748 2.89538 Beta virt. eigenvalues -- 2.90502 2.91335 2.91940 2.93236 2.94368 Beta virt. eigenvalues -- 2.96698 2.99607 3.01327 3.02334 3.03472 Beta virt. eigenvalues -- 3.04980 3.07178 3.09849 3.12921 3.14765 Beta virt. eigenvalues -- 3.18561 3.20459 3.23796 3.26659 3.26925 Beta virt. eigenvalues -- 3.28186 3.30543 3.32734 3.33581 3.35018 Beta virt. eigenvalues -- 3.37162 3.37346 3.38846 3.39934 3.40288 Beta virt. eigenvalues -- 3.41309 3.44257 3.45682 3.46164 3.47971 Beta virt. eigenvalues -- 3.48098 3.49805 3.50487 3.51230 3.53512 Beta virt. eigenvalues -- 3.53778 3.54677 3.56773 3.56928 3.58469 Beta virt. eigenvalues -- 3.58570 3.59361 3.60737 3.62048 3.62385 Beta virt. eigenvalues -- 3.63323 3.65418 3.65641 3.66974 3.68108 Beta virt. eigenvalues -- 3.68603 3.69552 3.71047 3.71495 3.72208 Beta virt. eigenvalues -- 3.73738 3.74998 3.75968 3.76840 3.77643 Beta virt. eigenvalues -- 3.79777 3.80760 3.81304 3.81895 3.82678 Beta virt. eigenvalues -- 3.83865 3.84891 3.86393 3.88907 3.89918 Beta virt. eigenvalues -- 3.90442 3.91112 3.92220 3.92661 3.94869 Beta virt. eigenvalues -- 3.96387 3.97786 3.98816 3.99376 4.00440 Beta virt. eigenvalues -- 4.03221 4.05781 4.06458 4.06723 4.07697 Beta virt. eigenvalues -- 4.08138 4.08321 4.10244 4.11093 4.12400 Beta virt. eigenvalues -- 4.13397 4.15363 4.15657 4.17158 4.18496 Beta virt. eigenvalues -- 4.19374 4.20797 4.22225 4.23089 4.25663 Beta virt. eigenvalues -- 4.26513 4.27449 4.29722 4.31291 4.31818 Beta virt. eigenvalues -- 4.33413 4.34553 4.35609 4.37393 4.40041 Beta virt. eigenvalues -- 4.41027 4.42943 4.43837 4.44983 4.45489 Beta virt. eigenvalues -- 4.46438 4.47149 4.48477 4.50840 4.51574 Beta virt. eigenvalues -- 4.53446 4.54025 4.55804 4.57108 4.58207 Beta virt. eigenvalues -- 4.60029 4.60392 4.62275 4.63666 4.64912 Beta virt. eigenvalues -- 4.65418 4.66548 4.70088 4.71915 4.73303 Beta virt. eigenvalues -- 4.74260 4.74809 4.75754 4.76532 4.78547 Beta virt. eigenvalues -- 4.79954 4.82861 4.83945 4.84445 4.87322 Beta virt. eigenvalues -- 4.88771 4.90836 4.91667 4.92759 4.93226 Beta virt. eigenvalues -- 4.94714 5.00323 5.01620 5.02331 5.03401 Beta virt. eigenvalues -- 5.04667 5.05901 5.07366 5.08154 5.09513 Beta virt. eigenvalues -- 5.10674 5.11523 5.13003 5.13770 5.15458 Beta virt. eigenvalues -- 5.16416 5.17941 5.18285 5.20470 5.21293 Beta virt. eigenvalues -- 5.23612 5.24039 5.24918 5.28226 5.29899 Beta virt. eigenvalues -- 5.30328 5.31870 5.33292 5.34915 5.36990 Beta virt. eigenvalues -- 5.38107 5.39415 5.40782 5.42516 5.44311 Beta virt. eigenvalues -- 5.45560 5.46341 5.49577 5.52356 5.52514 Beta virt. eigenvalues -- 5.55018 5.58543 5.59073 5.61050 5.61747 Beta virt. eigenvalues -- 5.65140 5.66889 5.69779 5.72474 5.73569 Beta virt. eigenvalues -- 5.80340 5.80670 5.84453 5.86233 5.88516 Beta virt. eigenvalues -- 5.89218 5.89773 5.92921 5.94520 5.96363 Beta virt. eigenvalues -- 5.98066 5.99248 6.01449 6.06030 6.06892 Beta virt. eigenvalues -- 6.10115 6.15196 6.17370 6.19026 6.23056 Beta virt. eigenvalues -- 6.26770 6.29255 6.34663 6.40378 6.43335 Beta virt. eigenvalues -- 6.49400 6.49464 6.54836 6.57920 6.59303 Beta virt. eigenvalues -- 6.61199 6.61931 6.64164 6.66838 6.68250 Beta virt. eigenvalues -- 6.70108 6.71177 6.77167 6.78737 6.81183 Beta virt. eigenvalues -- 6.83308 6.83809 6.88886 6.96083 6.99258 Beta virt. eigenvalues -- 7.08101 7.09037 7.16082 7.17982 7.18793 Beta virt. eigenvalues -- 7.24648 7.27320 7.28309 7.34540 7.36974 Beta virt. eigenvalues -- 7.46529 7.55607 7.66947 7.76928 7.93737 Beta virt. eigenvalues -- 7.97097 8.24999 8.33460 13.27148 14.87042 Beta virt. eigenvalues -- 16.75950 17.35504 17.63351 17.78525 18.20426 Beta virt. eigenvalues -- 18.33151 19.42282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406053 0.467035 0.022421 -0.012655 -0.045063 -0.042622 2 C 0.467035 7.077680 0.430070 0.451379 -0.731651 -0.017768 3 H 0.022421 0.430070 0.377281 -0.018298 -0.094971 0.014316 4 H -0.012655 0.451379 -0.018298 0.416375 -0.039566 -0.007203 5 C -0.045063 -0.731651 -0.094971 -0.039566 6.401009 -0.489403 6 C -0.042622 -0.017768 0.014316 -0.007203 -0.489403 6.558239 7 H -0.004844 0.033903 -0.015563 0.007122 -0.028635 0.216609 8 H -0.046846 -0.133386 -0.010585 -0.004030 -0.101375 0.457165 9 C 0.009784 -0.008996 -0.000463 0.001825 0.058113 -0.066511 10 H 0.003476 0.019235 0.001418 -0.000583 -0.061840 0.000562 11 H 0.001162 -0.006398 0.001451 -0.001122 0.024727 -0.048303 12 C 0.001392 -0.004036 0.001029 0.000229 -0.095742 0.051341 13 H -0.000433 -0.001611 0.000085 0.000062 0.002369 -0.021935 14 H -0.000024 0.001647 0.000183 0.000116 -0.002445 0.006979 15 C 0.007036 -0.078703 -0.004196 -0.036133 -0.256298 -0.108359 16 H -0.003987 -0.039571 0.000344 -0.003169 0.031966 0.009396 17 H 0.001534 0.020911 -0.002509 0.001040 -0.046262 -0.076120 18 H 0.000514 -0.032448 0.002872 -0.018579 -0.118777 0.021946 19 O 0.013857 0.021493 0.006412 0.008543 -0.805644 0.330966 20 H -0.006986 -0.059136 -0.003038 -0.001424 0.106727 -0.038154 21 O -0.000495 -0.001970 -0.000034 -0.000109 -0.004118 0.021490 22 O 0.000538 0.000279 0.000054 -0.000063 -0.008507 0.001083 7 8 9 10 11 12 1 H -0.004844 -0.046846 0.009784 0.003476 0.001162 0.001392 2 C 0.033903 -0.133386 -0.008996 0.019235 -0.006398 -0.004036 3 H -0.015563 -0.010585 -0.000463 0.001418 0.001451 0.001029 4 H 0.007122 -0.004030 0.001825 -0.000583 -0.001122 0.000229 5 C -0.028635 -0.101375 0.058113 -0.061840 0.024727 -0.095742 6 C 0.216609 0.457165 -0.066511 0.000562 -0.048303 0.051341 7 H 0.774114 -0.097925 -0.070247 0.022479 -0.105013 0.026670 8 H -0.097925 0.692316 -0.118858 -0.050212 0.019307 -0.005550 9 C -0.070247 -0.118858 6.039553 0.359188 0.466610 -0.257028 10 H 0.022479 -0.050212 0.359188 0.518165 -0.101140 0.060907 11 H -0.105013 0.019307 0.466610 -0.101140 0.706979 -0.144175 12 C 0.026670 -0.005550 -0.257028 0.060907 -0.144175 6.065575 13 H -0.014105 0.000758 -0.028290 -0.006847 0.001682 0.360899 14 H 0.004964 0.009444 -0.029361 -0.004036 -0.018271 0.359733 15 C -0.012144 0.032671 -0.008331 -0.005959 0.003833 -0.014247 16 H -0.020909 0.010796 -0.005523 -0.002002 0.006159 -0.000840 17 H 0.016531 -0.003099 0.025401 0.000325 -0.039039 -0.003724 18 H -0.004704 0.003917 0.000623 0.000669 0.011248 -0.000445 19 O 0.008499 -0.025022 -0.003550 0.020287 -0.003505 0.009804 20 H -0.006046 0.026031 -0.001820 -0.023866 0.001004 -0.001328 21 O -0.013956 -0.036653 0.022663 -0.005406 0.000425 -0.064663 22 O -0.008175 0.002114 0.006936 -0.027202 0.025941 -0.059258 13 14 15 16 17 18 1 H -0.000433 -0.000024 0.007036 -0.003987 0.001534 0.000514 2 C -0.001611 0.001647 -0.078703 -0.039571 0.020911 -0.032448 3 H 0.000085 0.000183 -0.004196 0.000344 -0.002509 0.002872 4 H 0.000062 0.000116 -0.036133 -0.003169 0.001040 -0.018579 5 C 0.002369 -0.002445 -0.256298 0.031966 -0.046262 -0.118777 6 C -0.021935 0.006979 -0.108359 0.009396 -0.076120 0.021946 7 H -0.014105 0.004964 -0.012144 -0.020909 0.016531 -0.004704 8 H 0.000758 0.009444 0.032671 0.010796 -0.003099 0.003917 9 C -0.028290 -0.029361 -0.008331 -0.005523 0.025401 0.000623 10 H -0.006847 -0.004036 -0.005959 -0.002002 0.000325 0.000669 11 H 0.001682 -0.018271 0.003833 0.006159 -0.039039 0.011248 12 C 0.360899 0.359733 -0.014247 -0.000840 -0.003724 -0.000445 13 H 0.439384 -0.062725 0.001253 -0.000072 0.001430 -0.000289 14 H -0.062725 0.464189 -0.000157 -0.000291 -0.000278 -0.000088 15 C 0.001253 -0.000157 6.526954 0.367687 0.400212 0.515459 16 H -0.000072 -0.000291 0.367687 0.370802 -0.013199 -0.002217 17 H 0.001430 -0.000278 0.400212 -0.013199 0.407719 -0.022846 18 H -0.000289 -0.000088 0.515459 -0.002217 -0.022846 0.458946 19 O -0.000416 0.001096 0.067857 -0.002519 0.003712 -0.002631 20 H 0.000770 -0.000684 0.020064 -0.003032 0.013972 0.003808 21 O 0.087236 -0.076748 -0.000279 0.000104 0.000133 -0.000015 22 O 0.001798 0.017743 -0.001049 0.000012 -0.000081 0.000010 19 20 21 22 1 H 0.013857 -0.006986 -0.000495 0.000538 2 C 0.021493 -0.059136 -0.001970 0.000279 3 H 0.006412 -0.003038 -0.000034 0.000054 4 H 0.008543 -0.001424 -0.000109 -0.000063 5 C -0.805644 0.106727 -0.004118 -0.008507 6 C 0.330966 -0.038154 0.021490 0.001083 7 H 0.008499 -0.006046 -0.013956 -0.008175 8 H -0.025022 0.026031 -0.036653 0.002114 9 C -0.003550 -0.001820 0.022663 0.006936 10 H 0.020287 -0.023866 -0.005406 -0.027202 11 H -0.003505 0.001004 0.000425 0.025941 12 C 0.009804 -0.001328 -0.064663 -0.059258 13 H -0.000416 0.000770 0.087236 0.001798 14 H 0.001096 -0.000684 -0.076748 0.017743 15 C 0.067857 0.020064 -0.000279 -0.001049 16 H -0.002519 -0.003032 0.000104 0.000012 17 H 0.003712 0.013972 0.000133 -0.000081 18 H -0.002631 0.003808 -0.000015 0.000010 19 O 9.189808 0.080490 0.002755 0.000674 20 H 0.080490 0.756348 -0.000311 -0.000463 21 O 0.002755 -0.000311 8.549401 -0.295027 22 O 0.000674 -0.000463 -0.295027 8.692268 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003690 0.001678 -0.000389 -0.001517 0.003082 -0.003416 2 C 0.001678 -0.001517 0.001408 -0.000006 0.001269 0.000064 3 H -0.000389 0.001408 -0.001365 0.000583 0.001400 -0.000815 4 H -0.001517 -0.000006 0.000583 0.001508 -0.003181 0.001994 5 C 0.003082 0.001269 0.001400 -0.003181 0.000373 -0.005609 6 C -0.003416 0.000064 -0.000815 0.001994 -0.005609 0.015930 7 H -0.002138 -0.003667 -0.000070 0.000312 -0.007581 0.007682 8 H 0.000247 -0.001896 0.000278 -0.000109 -0.001161 0.002430 9 C 0.000048 0.001076 -0.000039 0.000182 0.004839 -0.011779 10 H -0.000490 -0.001565 -0.000088 0.000051 -0.002762 0.010874 11 H 0.000585 0.003411 0.000265 0.000048 0.007141 -0.020435 12 C -0.000108 -0.000007 -0.000118 0.000053 -0.000028 0.006960 13 H 0.000095 -0.000134 -0.000037 -0.000028 -0.000566 -0.000501 14 H 0.000070 0.000026 -0.000016 -0.000013 -0.000853 -0.000781 15 C -0.000039 -0.000181 -0.000252 -0.000393 0.000002 -0.000879 16 H -0.000369 0.000056 -0.000425 0.000355 0.001097 -0.000436 17 H -0.000021 0.000030 0.000043 0.000056 -0.000937 0.001827 18 H 0.000138 -0.000066 -0.000267 -0.000189 0.002814 -0.002039 19 O -0.000824 0.000019 -0.000127 0.000306 0.000046 0.001215 20 H 0.000084 -0.000361 0.000055 -0.000088 -0.000532 0.000393 21 O -0.000609 -0.000987 -0.000060 0.000046 0.000810 -0.001127 22 O 0.000193 0.001194 0.000040 0.000039 0.001663 0.002647 7 8 9 10 11 12 1 H -0.002138 0.000247 0.000048 -0.000490 0.000585 -0.000108 2 C -0.003667 -0.001896 0.001076 -0.001565 0.003411 -0.000007 3 H -0.000070 0.000278 -0.000039 -0.000088 0.000265 -0.000118 4 H 0.000312 -0.000109 0.000182 0.000051 0.000048 0.000053 5 C -0.007581 -0.001161 0.004839 -0.002762 0.007141 -0.000028 6 C 0.007682 0.002430 -0.011779 0.010874 -0.020435 0.006960 7 H 0.016171 -0.002974 -0.003738 0.005623 -0.016318 0.003172 8 H -0.002974 -0.001785 0.000070 -0.000399 -0.000720 0.005568 9 C -0.003738 0.000070 0.071048 -0.005782 -0.015318 -0.020420 10 H 0.005623 -0.000399 -0.005782 0.023579 -0.039407 0.002046 11 H -0.016318 -0.000720 -0.015318 -0.039407 0.108348 -0.017463 12 C 0.003172 0.005568 -0.020420 0.002046 -0.017463 -0.026504 13 H -0.000827 0.001493 -0.001680 0.000369 -0.002424 0.009852 14 H -0.000596 -0.000652 -0.001631 0.002994 -0.002650 0.015765 15 C -0.001266 0.000748 -0.001523 -0.000396 0.003155 0.000120 16 H 0.001740 0.000332 0.001379 0.000365 -0.003275 -0.000016 17 H 0.000692 0.000056 0.003115 0.001420 -0.005824 0.000226 18 H -0.000621 0.000072 -0.000739 -0.000407 0.001425 0.000053 19 O 0.000973 0.001437 -0.000729 0.000427 -0.001259 -0.000522 20 H 0.000132 -0.000188 0.000509 0.001329 -0.001622 0.000346 21 O 0.004803 -0.000379 0.002484 0.007323 -0.007359 -0.005561 22 O -0.000887 -0.000037 -0.000259 -0.008562 0.004425 0.009144 13 14 15 16 17 18 1 H 0.000095 0.000070 -0.000039 -0.000369 -0.000021 0.000138 2 C -0.000134 0.000026 -0.000181 0.000056 0.000030 -0.000066 3 H -0.000037 -0.000016 -0.000252 -0.000425 0.000043 -0.000267 4 H -0.000028 -0.000013 -0.000393 0.000355 0.000056 -0.000189 5 C -0.000566 -0.000853 0.000002 0.001097 -0.000937 0.002814 6 C -0.000501 -0.000781 -0.000879 -0.000436 0.001827 -0.002039 7 H -0.000827 -0.000596 -0.001266 0.001740 0.000692 -0.000621 8 H 0.001493 -0.000652 0.000748 0.000332 0.000056 0.000072 9 C -0.001680 -0.001631 -0.001523 0.001379 0.003115 -0.000739 10 H 0.000369 0.002994 -0.000396 0.000365 0.001420 -0.000407 11 H -0.002424 -0.002650 0.003155 -0.003275 -0.005824 0.001425 12 C 0.009852 0.015765 0.000120 -0.000016 0.000226 0.000053 13 H -0.000343 -0.000347 -0.000035 0.000040 -0.000050 0.000037 14 H -0.000347 -0.002925 -0.000109 -0.000020 -0.000068 0.000021 15 C -0.000035 -0.000109 0.005265 -0.001397 -0.003296 0.001711 16 H 0.000040 -0.000020 -0.001397 0.001344 0.002099 -0.003118 17 H -0.000050 -0.000068 -0.003296 0.002099 0.001146 -0.000700 18 H 0.000037 0.000021 0.001711 -0.003118 -0.000700 0.002287 19 O -0.000032 0.000047 -0.000880 0.000154 0.000402 -0.000682 20 H -0.000038 -0.000098 -0.000234 0.000109 0.000143 0.000158 21 O -0.002806 -0.006884 0.000561 0.000026 0.000086 -0.000022 22 O 0.001762 -0.002956 -0.000077 -0.000017 0.000038 -0.000012 19 20 21 22 1 H -0.000824 0.000084 -0.000609 0.000193 2 C 0.000019 -0.000361 -0.000987 0.001194 3 H -0.000127 0.000055 -0.000060 0.000040 4 H 0.000306 -0.000088 0.000046 0.000039 5 C 0.000046 -0.000532 0.000810 0.001663 6 C 0.001215 0.000393 -0.001127 0.002647 7 H 0.000973 0.000132 0.004803 -0.000887 8 H 0.001437 -0.000188 -0.000379 -0.000037 9 C -0.000729 0.000509 0.002484 -0.000259 10 H 0.000427 0.001329 0.007323 -0.008562 11 H -0.001259 -0.001622 -0.007359 0.004425 12 C -0.000522 0.000346 -0.005561 0.009144 13 H -0.000032 -0.000038 -0.002806 0.001762 14 H 0.000047 -0.000098 -0.006884 -0.002956 15 C -0.000880 -0.000234 0.000561 -0.000077 16 H 0.000154 0.000109 0.000026 -0.000017 17 H 0.000402 0.000143 0.000086 0.000038 18 H -0.000682 0.000158 -0.000022 -0.000012 19 O -0.000101 0.000396 0.000131 -0.000359 20 H 0.000396 0.000008 0.000480 -0.000525 21 O 0.000131 0.000480 0.454973 -0.159595 22 O -0.000359 -0.000525 -0.159595 0.858878 Mulliken charges and spin densities: 1 2 1 H 0.229156 -0.000013 2 C -1.407958 -0.000157 3 H 0.291721 0.000006 4 H 0.256242 0.000011 5 C 2.305385 0.001325 6 C -0.773715 0.004198 7 H 0.291374 0.000616 8 H 0.379018 0.002430 9 C -0.391719 0.021111 10 H 0.282382 -0.003459 11 H 0.196439 -0.005273 12 C -0.286547 -0.017441 13 H 0.238995 0.003802 14 H 0.329013 -0.001677 15 C -1.417170 0.000605 16 H 0.300064 0.000022 17 H 0.314236 0.000483 18 H 0.183026 -0.000148 19 O -0.922967 0.000036 20 H 0.137072 0.000455 21 O -0.184423 0.286333 22 O -0.349626 0.706736 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.630840 -0.000153 5 C 2.305385 0.001325 6 C -0.103322 0.007245 9 C 0.087102 0.012379 12 C 0.281462 -0.015317 15 C -0.619843 0.000962 19 O -0.785894 0.000491 21 O -0.184423 0.286333 22 O -0.349626 0.706736 Electronic spatial extent (au): = 1675.4046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0493 Y= 3.7067 Z= 0.6537 Tot= 3.9075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9898 YY= -57.9663 ZZ= -54.1313 XY= -3.6906 XZ= 0.2109 YZ= -1.2985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6274 YY= 0.3962 ZZ= 4.2312 XY= -3.6906 XZ= 0.2109 YZ= -1.2985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2161 YYY= -1.3782 ZZZ= -9.6913 XYY= -9.2737 XXY= 19.2765 XXZ= 5.9287 XZZ= -4.5445 YZZ= -0.0143 YYZ= 3.3043 XYZ= -2.7478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1592.9526 YYYY= -333.1929 ZZZZ= -237.3806 XXXY= -41.7445 XXXZ= -12.0191 YYYX= 2.0120 YYYZ= 0.1240 ZZZX= -11.4172 ZZZY= 13.2241 XXYY= -325.0182 XXZZ= -309.3581 YYZZ= -96.4169 XXYZ= -4.9264 YYXZ= 3.3885 ZZXY= 3.7217 N-N= 4.884762192259D+02 E-N=-2.057001974264D+03 KE= 4.593161963221D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00008 0.00003 0.00003 2 C(13) 0.00000 -0.00125 -0.00045 -0.00042 3 H(1) 0.00000 -0.00557 -0.00199 -0.00186 4 H(1) 0.00000 0.01035 0.00369 0.00345 5 C(13) 0.00009 0.10336 0.03688 0.03448 6 C(13) -0.00012 -0.13094 -0.04672 -0.04368 7 H(1) 0.00007 0.31817 0.11353 0.10613 8 H(1) 0.00004 0.16721 0.05967 0.05578 9 C(13) 0.00554 6.23224 2.22382 2.07885 10 H(1) -0.00021 -0.92401 -0.32971 -0.30822 11 H(1) -0.00040 -1.79710 -0.64125 -0.59945 12 C(13) -0.01104 -12.40818 -4.42755 -4.13892 13 H(1) 0.00009 0.38046 0.13576 0.12691 14 H(1) 0.00374 16.73521 5.97154 5.58227 15 C(13) 0.00012 0.14035 0.05008 0.04681 16 H(1) 0.00000 -0.00821 -0.00293 -0.00274 17 H(1) 0.00001 0.03597 0.01283 0.01200 18 H(1) 0.00001 0.05738 0.02047 0.01914 19 O(17) -0.00001 0.00665 0.00237 0.00222 20 H(1) 0.00000 -0.00954 -0.00340 -0.00318 21 O(17) 0.04029 -24.42616 -8.71586 -8.14769 22 O(17) 0.03980 -24.12472 -8.60830 -8.04714 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001548 -0.000833 -0.000715 2 Atom 0.001574 -0.000866 -0.000708 3 Atom 0.001108 -0.000672 -0.000436 4 Atom 0.001042 -0.000535 -0.000507 5 Atom 0.002877 -0.001397 -0.001480 6 Atom 0.006060 -0.002494 -0.003566 7 Atom 0.002712 -0.001603 -0.001110 8 Atom 0.008921 -0.005243 -0.003679 9 Atom 0.013930 -0.010683 -0.003247 10 Atom 0.006484 -0.003309 -0.003176 11 Atom 0.000686 0.002505 -0.003191 12 Atom -0.004842 0.012462 -0.007620 13 Atom -0.004674 0.009036 -0.004362 14 Atom -0.010229 0.018014 -0.007785 15 Atom 0.001548 -0.000657 -0.000891 16 Atom 0.000996 -0.000307 -0.000689 17 Atom 0.001259 -0.000432 -0.000827 18 Atom 0.000960 -0.000441 -0.000519 19 Atom 0.002623 -0.001438 -0.001185 20 Atom 0.002733 -0.001699 -0.001034 21 Atom 1.156251 -0.317855 -0.838397 22 Atom 2.185535 -0.691146 -1.494389 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000547 0.000762 -0.000155 2 Atom -0.000074 0.000571 -0.000015 3 Atom 0.000151 0.000657 0.000065 4 Atom -0.000087 0.000189 -0.000005 5 Atom 0.000473 0.000169 0.000005 6 Atom 0.002763 0.001691 0.000512 7 Atom 0.002162 0.002420 0.000975 8 Atom -0.001183 0.004440 -0.000219 9 Atom 0.004478 -0.018439 0.001983 10 Atom 0.008818 -0.006138 -0.002278 11 Atom 0.004637 -0.001444 -0.001072 12 Atom 0.013489 -0.000946 0.001684 13 Atom 0.006262 0.003752 0.008695 14 Atom 0.003269 -0.000242 -0.002725 15 Atom 0.000826 -0.000067 -0.000036 16 Atom 0.000853 0.000164 0.000094 17 Atom 0.001133 -0.000540 -0.000295 18 Atom 0.000399 -0.000167 -0.000035 19 Atom -0.000259 -0.000873 -0.000088 20 Atom 0.000139 -0.001759 0.000028 21 Atom -0.932303 -0.154362 0.060007 22 Atom -1.735837 -0.310310 0.123358 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.513 -0.183 -0.171 0.3374 0.7436 -0.5773 1 H(1) Bbb -0.0009 -0.501 -0.179 -0.167 -0.0943 0.6368 0.7652 Bcc 0.0019 1.013 0.362 0.338 0.9366 -0.2038 0.2850 Baa -0.0009 -0.117 -0.042 -0.039 0.0492 0.9955 -0.0805 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2263 0.0896 0.9699 Bcc 0.0017 0.230 0.082 0.077 0.9728 -0.0295 0.2297 Baa -0.0007 -0.369 -0.132 -0.123 0.1210 0.8422 -0.5254 3 H(1) Bbb -0.0007 -0.358 -0.128 -0.120 -0.3323 0.5331 0.7780 Bcc 0.0014 0.727 0.259 0.243 0.9354 0.0805 0.3444 Baa -0.0005 -0.290 -0.103 -0.097 0.0972 0.9146 -0.3925 4 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.0875 0.4007 0.9120 Bcc 0.0011 0.571 0.204 0.190 0.9914 -0.0543 0.1189 Baa -0.0015 -0.200 -0.071 -0.067 -0.0688 0.2961 0.9527 5 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 -0.0921 0.9490 -0.3016 Bcc 0.0029 0.394 0.141 0.131 0.9934 0.1085 0.0381 Baa -0.0039 -0.518 -0.185 -0.173 -0.1492 -0.0683 0.9865 6 C(13) Bbb -0.0033 -0.444 -0.158 -0.148 -0.2867 0.9578 0.0229 Bcc 0.0072 0.962 0.343 0.321 0.9463 0.2794 0.1624 Baa -0.0025 -1.335 -0.476 -0.445 -0.4187 0.9031 0.0954 7 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 -0.3331 -0.2505 0.9090 Bcc 0.0048 2.543 0.908 0.848 0.8448 0.3488 0.4057 Baa -0.0054 -2.883 -1.029 -0.962 0.1935 0.9030 -0.3836 8 H(1) Bbb -0.0050 -2.677 -0.955 -0.893 -0.2423 0.4228 0.8732 Bcc 0.0104 5.560 1.984 1.854 0.9507 -0.0760 0.3006 Baa -0.0175 -2.349 -0.838 -0.783 0.4856 -0.5226 0.7008 9 C(13) Bbb -0.0084 -1.125 -0.401 -0.375 0.2245 0.8493 0.4779 Bcc 0.0259 3.474 1.239 1.159 0.8449 0.0747 -0.5297 Baa -0.0089 -4.727 -1.687 -1.577 -0.5625 0.7710 -0.2985 10 H(1) Bbb -0.0052 -2.790 -0.995 -0.931 0.1333 0.4409 0.8876 Bcc 0.0141 7.517 2.682 2.507 0.8160 0.4595 -0.3507 Baa -0.0038 -2.017 -0.720 -0.673 0.5140 -0.2386 0.8239 11 H(1) Bbb -0.0029 -1.521 -0.543 -0.507 -0.5805 0.6105 0.5389 Bcc 0.0066 3.538 1.262 1.180 0.6316 0.7553 -0.1753 Baa -0.0127 -1.710 -0.610 -0.570 0.8307 -0.4650 0.3062 12 C(13) Bbb -0.0071 -0.957 -0.341 -0.319 -0.2861 0.1153 0.9512 Bcc 0.0199 2.667 0.952 0.890 0.4776 0.8778 0.0373 Baa -0.0088 -4.718 -1.684 -1.574 -0.3186 -0.3220 0.8915 13 H(1) Bbb -0.0070 -3.759 -1.341 -1.254 0.8872 -0.4324 0.1609 Bcc 0.0159 8.477 3.025 2.828 0.3337 0.8422 0.4235 Baa -0.0106 -5.658 -2.019 -1.887 0.9929 -0.1160 -0.0269 14 H(1) Bbb -0.0081 -4.303 -1.536 -1.435 0.0386 0.0991 0.9943 Bcc 0.0187 9.961 3.554 3.323 0.1127 0.9883 -0.1028 Baa -0.0009 -0.126 -0.045 -0.042 -0.2947 0.9096 0.2928 15 C(13) Bbb -0.0009 -0.119 -0.043 -0.040 0.1177 -0.2695 0.9558 Bcc 0.0018 0.245 0.087 0.082 0.9483 0.3162 -0.0276 Baa -0.0007 -0.391 -0.140 -0.131 -0.3799 0.8433 -0.3803 16 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.2429 0.3058 0.9206 Bcc 0.0014 0.765 0.273 0.255 0.8926 0.4421 0.0887 Baa -0.0010 -0.539 -0.192 -0.180 -0.3336 0.8560 0.3949 17 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.3577 -0.2726 0.8932 Bcc 0.0020 1.047 0.374 0.349 0.8722 0.4392 -0.2152 Baa -0.0006 -0.294 -0.105 -0.098 -0.2719 0.8188 -0.5056 18 H(1) Bbb -0.0005 -0.284 -0.101 -0.095 -0.0416 0.5149 0.8563 Bcc 0.0011 0.578 0.206 0.193 0.9614 0.2539 -0.1059 Baa -0.0016 0.113 0.040 0.038 0.1716 0.7912 0.5869 19 O(17) Bbb -0.0013 0.092 0.033 0.031 0.1348 -0.6090 0.7816 Bcc 0.0028 -0.205 -0.073 -0.068 0.9759 -0.0550 -0.2112 Baa -0.0018 -0.956 -0.341 -0.319 0.2935 -0.6468 0.7039 20 H(1) Bbb -0.0016 -0.873 -0.312 -0.291 0.2206 0.7623 0.6084 Bcc 0.0034 1.830 0.653 0.610 0.9301 0.0233 -0.3664 Baa -0.8516 61.622 21.988 20.555 0.1286 0.1139 0.9851 21 O(17) Bbb -0.7671 55.509 19.807 18.516 0.4204 0.8934 -0.1582 Bcc 1.6187 -117.132 -41.795 -39.071 0.8982 -0.4345 -0.0670 Baa -1.5342 111.014 39.613 37.030 0.3083 0.5182 0.7978 22 O(17) Bbb -1.4919 107.952 38.520 36.009 0.3001 0.7428 -0.5985 Bcc 3.0261 -218.966 -78.132 -73.039 0.9027 -0.4240 -0.0735 --------------------------------------------------------------------------------- 1\1\GINC-NODE380\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M056\\0,2\H,2.08724417 33,-1.7543348378,1.3366007887\C,2.5402316259,-0.8141228974,1.023387858 9\H,2.6812186359,-0.1845532087,1.9020540637\H,3.515262257,-1.031113390 8,0.5886936396\C,1.6547313956,-0.1185441993,-0.0004628371\C,0.26569269 67,0.1222960018,0.6130374003\H,0.3877071585,0.7132878202,1.5254606873\ H,-0.1303415994,-0.849608016,0.9122571206\C,-0.7407068219,0.8159284655 ,-0.2975867712\H,-0.8502522917,0.2808770528,-1.2436774039\H,-0.4124142 501,1.8292645,-0.5379559384\C,-2.1181150392,0.9343820137,0.321256601\H ,-2.0807437515,1.3748962024,1.3174752154\H,-2.7993320008,1.5033383289, -0.309681885\C,2.3070567956,1.1808712385,-0.4681444316\H,2.3723338707, 1.9017842198,0.34807865\H,1.741421253,1.6422703882,-1.2797858968\H,3.3 12980908,0.9789883595,-0.8342508818\O,1.561555977,-1.0328670121,-1.091 7920273\H,1.1099875,-0.6089672773,-1.8222000322\O,-2.7233142703,-0.362 342141,0.5417599357\O,-3.0711652223,-0.922770611,-0.5801148561\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-462.0449718\S2=0.754575\S2-1=0.\S2A=0 .750014\RMSD=3.489e-09\RMSF=9.040e-06\Dipole=0.4151652,1.4561938,0.265 4721\Quadrupole=-3.4482088,0.3141115,3.1340973,-2.7399467,0.1440804,-0 .9802926\PG=C01 [X(C6H13O3)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 5 days 8 hours 43 minutes 48.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 02:04:09 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r056-avtz.chk" ---- M056 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.0872441733,-1.7543348378,1.3366007887 C,0,2.5402316259,-0.8141228974,1.0233878589 H,0,2.6812186359,-0.1845532087,1.9020540637 H,0,3.515262257,-1.0311133908,0.5886936396 C,0,1.6547313956,-0.1185441993,-0.0004628371 C,0,0.2656926967,0.1222960018,0.6130374003 H,0,0.3877071585,0.7132878202,1.5254606873 H,0,-0.1303415994,-0.849608016,0.9122571206 C,0,-0.7407068219,0.8159284655,-0.2975867712 H,0,-0.8502522917,0.2808770528,-1.2436774039 H,0,-0.4124142501,1.8292645,-0.5379559384 C,0,-2.1181150392,0.9343820137,0.321256601 H,0,-2.0807437515,1.3748962024,1.3174752154 H,0,-2.7993320008,1.5033383289,-0.309681885 C,0,2.3070567956,1.1808712385,-0.4681444316 H,0,2.3723338707,1.9017842198,0.34807865 H,0,1.741421253,1.6422703882,-1.2797858968 H,0,3.312980908,0.9789883595,-0.8342508818 O,0,1.561555977,-1.0328670121,-1.0917920273 H,0,1.1099875,-0.6089672773,-1.8222000322 O,0,-2.7233142703,-0.362342141,0.5417599357 O,0,-3.0711652223,-0.922770611,-0.5801148561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5375 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5273 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4268 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5242 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4479 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.091 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9577 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3014 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6879 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3558 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2346 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7186 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7049 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0816 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1967 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2635 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.0513 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.011 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.2797 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8087 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4625 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.3232 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.4308 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0329 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0326 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2371 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.1455 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8125 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.0749 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.0991 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.5148 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.9034 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9545 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9014 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.8569 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.8686 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.7159 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1387 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0177 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4674 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8546 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.9377 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5816 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8747 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.3005 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.4759 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 58.0548 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.4703 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.2183 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.2361 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.2389 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.4908 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.5345 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.9905 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.2614 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.3541 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.9628 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.9996 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -65.0787 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.6044 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.5668 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 172.3022 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 56.9853 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -65.0523 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.7018 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.9255 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.4096 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.1217 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.251 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.2331 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.0079 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.6352 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.8807 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -172.6521 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.8085 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -54.0936 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 54.709 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -64.2563 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 175.741 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 177.0507 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.0855 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -61.9173 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -66.2977 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 174.7371 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 54.7343 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.4872 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 175.3358 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -64.4345 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.5539 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.5975 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 58.6322 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.7287 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.1199 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 173.3496 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -71.1455 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 168.0205 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 51.8296 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.087244 -1.754335 1.336601 2 6 0 2.540232 -0.814123 1.023388 3 1 0 2.681219 -0.184553 1.902054 4 1 0 3.515262 -1.031113 0.588694 5 6 0 1.654731 -0.118544 -0.000463 6 6 0 0.265693 0.122296 0.613037 7 1 0 0.387707 0.713288 1.525461 8 1 0 -0.130342 -0.849608 0.912257 9 6 0 -0.740707 0.815928 -0.297587 10 1 0 -0.850252 0.280877 -1.243677 11 1 0 -0.412414 1.829265 -0.537956 12 6 0 -2.118115 0.934382 0.321257 13 1 0 -2.080744 1.374896 1.317475 14 1 0 -2.799332 1.503338 -0.309682 15 6 0 2.307057 1.180871 -0.468144 16 1 0 2.372334 1.901784 0.348079 17 1 0 1.741421 1.642270 -1.279786 18 1 0 3.312981 0.978988 -0.834251 19 8 0 1.561556 -1.032867 -1.091792 20 1 0 1.109987 -0.608967 -1.822200 21 8 0 -2.723314 -0.362342 0.541760 22 8 0 -3.071165 -0.922771 -0.580115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089632 0.000000 3 H 1.771089 1.090087 0.000000 4 H 1.766819 1.089371 1.771217 0.000000 5 C 2.156529 1.521910 2.162777 2.154405 0.000000 6 C 2.713547 2.493751 2.755084 3.448282 1.537470 7 H 3.002208 2.686712 2.491613 3.701631 2.150753 8 H 2.432341 2.673120 3.053992 3.664432 2.134010 9 C 4.156216 3.894432 4.189148 4.723381 2.588367 10 H 4.407812 4.223031 4.752214 4.912903 2.824901 11 H 4.754413 4.259508 4.424893 4.987759 2.890666 12 C 5.093640 5.024983 5.175378 5.972406 3.930207 13 H 5.211965 5.121690 5.044789 6.134761 4.233332 14 H 6.099287 5.971486 6.146315 6.863281 4.750242 15 C 3.452659 2.501807 2.760837 2.733046 1.527329 16 H 3.798113 2.803638 2.619743 3.156908 2.172133 17 H 4.301395 3.460719 3.787428 3.712776 2.178222 18 H 3.699471 2.695035 3.039789 2.471072 2.156287 19 O 2.587268 2.340863 3.307022 2.577014 1.426768 20 H 3.499274 3.191404 4.064353 3.431612 1.963667 21 O 5.070591 5.304808 5.575929 6.274496 4.418227 22 O 5.565473 5.837020 6.308411 6.690208 4.828755 6 7 8 9 10 6 C 0.000000 7 H 1.093926 0.000000 8 H 1.091317 1.756996 0.000000 9 C 1.524205 2.146475 2.147156 0.000000 10 H 2.172066 3.063927 2.538567 1.092414 0.000000 11 H 2.167569 2.478565 3.059255 1.091972 1.757057 12 C 2.535184 2.788931 2.735534 1.514679 2.117443 13 H 2.751546 2.564027 2.986083 2.171766 3.044748 14 H 3.486125 3.761535 3.762047 2.170395 2.483077 15 C 2.541004 2.806599 3.459663 3.074270 3.373432 16 H 2.770328 2.595669 3.761893 3.359611 3.942853 17 H 2.840929 3.250378 3.810250 2.794372 2.927707 18 H 3.480593 3.767766 4.272063 4.092308 4.241167 19 O 2.433127 3.358123 2.629128 3.057650 2.750602 20 H 2.679172 3.671087 3.012238 2.789237 2.229137 21 O 3.028881 3.435564 2.664245 2.454294 2.666436 22 O 3.694644 4.367371 3.298632 2.921290 2.611807 11 12 13 14 15 11 H 0.000000 12 C 2.109141 0.000000 13 H 2.536217 1.089909 0.000000 14 H 2.419858 1.088968 1.783398 0.000000 15 C 2.796571 4.501784 4.741189 5.119014 0.000000 16 H 2.923207 4.593552 4.587727 5.228531 1.090961 17 H 2.285670 4.237979 4.628844 4.645303 1.091602 18 H 3.832666 5.552836 5.820561 6.157149 1.089346 19 O 3.520666 4.405310 4.986807 5.105035 2.417715 20 H 3.148327 4.170969 4.896329 4.693860 2.543612 21 O 3.362913 1.447889 2.008140 2.052193 5.357802 22 O 3.826804 2.273717 3.140232 2.456223 5.776082 16 17 18 19 20 16 H 0.000000 17 H 1.765033 0.000000 18 H 1.770388 1.763021 0.000000 19 O 3.367902 2.687760 2.679809 0.000000 20 H 3.550704 2.400207 2.889780 0.957654 0.000000 21 O 5.579374 5.222103 6.334780 4.634459 4.510358 22 O 6.202527 5.498178 6.666228 4.662193 4.373018 21 22 21 O 0.000000 22 O 1.301416 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.081641 -1.743044 1.348288 2 6 0 2.533476 -0.804025 1.029873 3 1 0 2.672883 -0.169083 1.904918 4 1 0 3.509147 -1.022132 0.597180 5 6 0 1.647712 -0.115799 0.001293 6 6 0 0.257865 0.126599 0.612345 7 1 0 0.378332 0.723135 1.521360 8 1 0 -0.136959 -0.844110 0.916996 9 6 0 -0.748879 0.813368 -0.303087 10 1 0 -0.856935 0.272591 -1.246089 11 1 0 -0.421902 1.825754 -0.549182 12 6 0 -2.126919 0.933430 0.314038 13 1 0 -2.090936 1.379859 1.307671 14 1 0 -2.808505 1.497652 -0.320741 15 6 0 2.298469 1.181801 -0.473558 16 1 0 2.362079 1.907606 0.338451 17 1 0 1.732757 1.637575 -1.288318 18 1 0 3.304961 0.979252 -0.837731 19 8 0 1.556693 -1.036671 -1.084698 20 1 0 1.105042 -0.617749 -1.817922 21 8 0 -2.730371 -0.362866 0.541734 22 8 0 -3.076564 -0.930407 -0.577074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0376148 0.7535376 0.7228549 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4908773629 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4762192259 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r056-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044971795 A.U. after 2 cycles NFock= 2 Conv=0.97D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11516064D+03 **** Warning!!: The largest beta MO coefficient is 0.11245974D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.61D+01 9.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.53D+00 5.38D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.45D-01 8.54D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.87D-03 8.89D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.72D-05 8.45D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.48D-07 7.02D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.03D-09 8.81D-06. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.95D-11 8.74D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.87D-13 6.86D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 7.11D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 8.49D-16 1.72D-09. 1 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.44D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37576 -19.32350 -19.25157 -10.35601 -10.34999 Alpha occ. eigenvalues -- -10.30364 -10.28900 -10.28127 -10.27277 -1.31028 Alpha occ. eigenvalues -- -1.13030 -0.99122 -0.91350 -0.86903 -0.79857 Alpha occ. eigenvalues -- -0.78624 -0.71197 -0.66860 -0.62614 -0.61317 Alpha occ. eigenvalues -- -0.59703 -0.58474 -0.55608 -0.53812 -0.53555 Alpha occ. eigenvalues -- -0.50387 -0.49217 -0.47849 -0.46986 -0.45593 Alpha occ. eigenvalues -- -0.44888 -0.43667 -0.43044 -0.40315 -0.37148 Alpha occ. eigenvalues -- -0.36763 -0.35999 Alpha virt. eigenvalues -- 0.02487 0.03362 0.03408 0.04297 0.05034 Alpha virt. eigenvalues -- 0.05265 0.05697 0.05999 0.06438 0.07471 Alpha virt. eigenvalues -- 0.07950 0.08303 0.08600 0.10111 0.10635 Alpha virt. eigenvalues -- 0.10890 0.11469 0.11589 0.11966 0.12596 Alpha virt. eigenvalues -- 0.12694 0.13189 0.13361 0.14060 0.14217 Alpha virt. eigenvalues -- 0.14327 0.15309 0.15499 0.15806 0.16329 Alpha virt. eigenvalues -- 0.16921 0.17618 0.18054 0.18597 0.19124 Alpha virt. eigenvalues -- 0.19336 0.20568 0.20698 0.21043 0.21825 Alpha virt. eigenvalues -- 0.22270 0.22482 0.23174 0.23538 0.23857 Alpha virt. eigenvalues -- 0.24119 0.24698 0.25040 0.25534 0.25957 Alpha virt. eigenvalues -- 0.26420 0.27139 0.27387 0.28112 0.28436 Alpha virt. eigenvalues -- 0.28965 0.29174 0.29634 0.30016 0.30529 Alpha virt. eigenvalues -- 0.31132 0.31606 0.32048 0.32443 0.33386 Alpha virt. eigenvalues -- 0.33908 0.34657 0.34956 0.35164 0.35635 Alpha virt. eigenvalues -- 0.36122 0.36422 0.36953 0.37408 0.37571 Alpha virt. eigenvalues -- 0.37874 0.38859 0.39247 0.39361 0.39972 Alpha virt. eigenvalues -- 0.40654 0.41013 0.41291 0.41609 0.41809 Alpha virt. eigenvalues -- 0.41995 0.42623 0.42969 0.43283 0.43760 Alpha virt. eigenvalues -- 0.44411 0.44851 0.44906 0.45355 0.46026 Alpha virt. eigenvalues -- 0.46722 0.47531 0.47714 0.48266 0.48484 Alpha virt. eigenvalues -- 0.49187 0.49688 0.50287 0.50600 0.51239 Alpha virt. eigenvalues -- 0.52036 0.52500 0.53060 0.53178 0.53568 Alpha virt. eigenvalues -- 0.53926 0.54528 0.55056 0.55224 0.55769 Alpha virt. eigenvalues -- 0.56319 0.57430 0.58040 0.58328 0.58467 Alpha virt. eigenvalues -- 0.58575 0.59503 0.60108 0.60923 0.61433 Alpha virt. eigenvalues -- 0.62115 0.62736 0.63101 0.63410 0.64101 Alpha virt. eigenvalues -- 0.64511 0.66308 0.66923 0.67702 0.68612 Alpha virt. eigenvalues -- 0.68893 0.69132 0.70569 0.71337 0.71800 Alpha virt. eigenvalues -- 0.72400 0.73143 0.73861 0.74051 0.74886 Alpha virt. eigenvalues -- 0.75067 0.75577 0.76750 0.76991 0.77861 Alpha virt. eigenvalues -- 0.78485 0.79637 0.79804 0.79956 0.80690 Alpha virt. eigenvalues -- 0.81161 0.81741 0.82133 0.82885 0.83174 Alpha virt. eigenvalues -- 0.84239 0.84708 0.85086 0.85884 0.86577 Alpha virt. eigenvalues -- 0.86685 0.87205 0.88136 0.88804 0.89075 Alpha virt. eigenvalues -- 0.89596 0.90048 0.90574 0.91508 0.92005 Alpha virt. eigenvalues -- 0.92505 0.92962 0.93536 0.94032 0.95031 Alpha virt. eigenvalues -- 0.95503 0.96334 0.97012 0.97563 0.98021 Alpha virt. eigenvalues -- 0.98414 0.98724 0.99067 0.99646 1.00953 Alpha virt. eigenvalues -- 1.01235 1.02474 1.03093 1.03408 1.03869 Alpha virt. eigenvalues -- 1.03998 1.05379 1.05507 1.06191 1.06535 Alpha virt. eigenvalues -- 1.07775 1.08510 1.09382 1.09911 1.10087 Alpha virt. eigenvalues -- 1.10461 1.11049 1.12211 1.12798 1.13169 Alpha virt. eigenvalues -- 1.14024 1.14512 1.14547 1.15382 1.16239 Alpha virt. eigenvalues -- 1.17287 1.17746 1.18494 1.18848 1.19769 Alpha virt. eigenvalues -- 1.20133 1.20428 1.21781 1.22808 1.23084 Alpha virt. eigenvalues -- 1.23925 1.24182 1.24807 1.26076 1.26690 Alpha virt. eigenvalues -- 1.27666 1.28364 1.29180 1.30565 1.30886 Alpha virt. eigenvalues -- 1.32022 1.32983 1.33414 1.34040 1.34741 Alpha virt. eigenvalues -- 1.35306 1.36128 1.36909 1.37773 1.38842 Alpha virt. eigenvalues -- 1.39171 1.39967 1.40337 1.41239 1.41684 Alpha virt. eigenvalues -- 1.43252 1.44439 1.44911 1.45849 1.46543 Alpha virt. eigenvalues -- 1.46735 1.47318 1.48790 1.49504 1.49620 Alpha virt. eigenvalues -- 1.50388 1.51271 1.51648 1.52819 1.53162 Alpha virt. eigenvalues -- 1.54518 1.54704 1.55275 1.55522 1.56093 Alpha virt. eigenvalues -- 1.56784 1.57399 1.58312 1.58485 1.59396 Alpha virt. eigenvalues -- 1.60020 1.60452 1.60878 1.61610 1.62230 Alpha virt. eigenvalues -- 1.63438 1.63721 1.63966 1.64514 1.64986 Alpha virt. eigenvalues -- 1.66030 1.66441 1.67545 1.67983 1.68710 Alpha virt. eigenvalues -- 1.69558 1.70839 1.71574 1.71955 1.72406 Alpha virt. eigenvalues -- 1.73833 1.74561 1.75170 1.75432 1.75982 Alpha virt. eigenvalues -- 1.77212 1.78546 1.79124 1.79275 1.80535 Alpha virt. eigenvalues -- 1.80563 1.81668 1.81999 1.83382 1.83953 Alpha virt. eigenvalues -- 1.85334 1.85440 1.87081 1.87480 1.88479 Alpha virt. eigenvalues -- 1.89553 1.90264 1.91023 1.92387 1.92748 Alpha virt. eigenvalues -- 1.93272 1.94353 1.95157 1.95528 1.97248 Alpha virt. eigenvalues -- 1.97593 1.98231 1.99264 2.00184 2.01138 Alpha virt. eigenvalues -- 2.01828 2.03258 2.04408 2.04521 2.05690 Alpha virt. eigenvalues -- 2.06380 2.06529 2.07597 2.09473 2.10210 Alpha virt. eigenvalues -- 2.10403 2.11627 2.12969 2.13651 2.14916 Alpha virt. eigenvalues -- 2.15064 2.15800 2.17408 2.18400 2.18676 Alpha virt. eigenvalues -- 2.18968 2.19604 2.20403 2.21745 2.22315 Alpha virt. eigenvalues -- 2.24134 2.24790 2.26446 2.27416 2.28309 Alpha virt. eigenvalues -- 2.29222 2.30437 2.31293 2.32938 2.34284 Alpha virt. eigenvalues -- 2.35960 2.36023 2.37286 2.37830 2.39154 Alpha virt. eigenvalues -- 2.40812 2.42465 2.42880 2.44976 2.46226 Alpha virt. eigenvalues -- 2.47546 2.48687 2.50362 2.50525 2.53230 Alpha virt. eigenvalues -- 2.54764 2.55039 2.56759 2.60512 2.63064 Alpha virt. eigenvalues -- 2.63948 2.65094 2.65514 2.66830 2.68794 Alpha virt. eigenvalues -- 2.70215 2.72432 2.74563 2.75560 2.77693 Alpha virt. eigenvalues -- 2.80432 2.82250 2.84549 2.89284 2.90039 Alpha virt. eigenvalues -- 2.91005 2.91792 2.92636 2.94245 2.96431 Alpha virt. eigenvalues -- 2.99278 3.01225 3.02214 3.03263 3.04919 Alpha virt. eigenvalues -- 3.07157 3.09793 3.12837 3.14320 3.18005 Alpha virt. eigenvalues -- 3.20428 3.23016 3.26541 3.26789 3.28075 Alpha virt. eigenvalues -- 3.30351 3.32688 3.33367 3.34737 3.36920 Alpha virt. eigenvalues -- 3.37208 3.38776 3.39841 3.40186 3.41164 Alpha virt. eigenvalues -- 3.44039 3.45657 3.46037 3.47782 3.47931 Alpha virt. eigenvalues -- 3.49748 3.50419 3.51124 3.53465 3.53736 Alpha virt. eigenvalues -- 3.54659 3.56753 3.56850 3.58455 3.58550 Alpha virt. eigenvalues -- 3.59317 3.60614 3.62006 3.62334 3.63298 Alpha virt. eigenvalues -- 3.65403 3.65604 3.66925 3.68066 3.68535 Alpha virt. eigenvalues -- 3.69522 3.71001 3.71470 3.72196 3.73679 Alpha virt. eigenvalues -- 3.74956 3.75940 3.76809 3.77612 3.79740 Alpha virt. eigenvalues -- 3.80728 3.81242 3.81865 3.82597 3.83765 Alpha virt. eigenvalues -- 3.84846 3.86356 3.88878 3.89885 3.90376 Alpha virt. eigenvalues -- 3.91052 3.92178 3.92624 3.94830 3.96302 Alpha virt. eigenvalues -- 3.97644 3.98721 3.99352 4.00366 4.03093 Alpha virt. eigenvalues -- 4.05668 4.06326 4.06666 4.07683 4.07876 Alpha virt. eigenvalues -- 4.08212 4.10186 4.10944 4.12296 4.13330 Alpha virt. eigenvalues -- 4.15288 4.15618 4.17061 4.18285 4.19228 Alpha virt. eigenvalues -- 4.20665 4.21906 4.22841 4.25487 4.26367 Alpha virt. eigenvalues -- 4.27420 4.29571 4.31078 4.31707 4.33275 Alpha virt. eigenvalues -- 4.34356 4.35476 4.37152 4.39231 4.40684 Alpha virt. eigenvalues -- 4.42817 4.43526 4.44815 4.45342 4.46174 Alpha virt. eigenvalues -- 4.46941 4.48210 4.50683 4.51189 4.53015 Alpha virt. eigenvalues -- 4.53801 4.55694 4.57071 4.58063 4.59891 Alpha virt. eigenvalues -- 4.60269 4.62208 4.63641 4.64619 4.65282 Alpha virt. eigenvalues -- 4.66226 4.69358 4.71587 4.73170 4.74072 Alpha virt. eigenvalues -- 4.74703 4.75644 4.76429 4.78258 4.79848 Alpha virt. eigenvalues -- 4.82378 4.83718 4.84341 4.87266 4.88721 Alpha virt. eigenvalues -- 4.90742 4.91640 4.92714 4.93030 4.94635 Alpha virt. eigenvalues -- 5.00180 5.01474 5.02240 5.03256 5.04614 Alpha virt. eigenvalues -- 5.05803 5.07330 5.08113 5.09484 5.10618 Alpha virt. eigenvalues -- 5.11454 5.12957 5.13709 5.15437 5.16328 Alpha virt. eigenvalues -- 5.17918 5.18253 5.20435 5.21251 5.23571 Alpha virt. eigenvalues -- 5.23967 5.24835 5.28181 5.29803 5.30267 Alpha virt. eigenvalues -- 5.31856 5.33266 5.34880 5.36938 5.38066 Alpha virt. eigenvalues -- 5.39387 5.40742 5.42491 5.44256 5.45520 Alpha virt. eigenvalues -- 5.46323 5.49543 5.52329 5.52429 5.54978 Alpha virt. eigenvalues -- 5.58527 5.59044 5.60996 5.61696 5.65097 Alpha virt. eigenvalues -- 5.66692 5.69373 5.72373 5.73403 5.80178 Alpha virt. eigenvalues -- 5.80550 5.84279 5.85801 5.87954 5.88828 Alpha virt. eigenvalues -- 5.89482 5.92468 5.93760 5.95852 5.98025 Alpha virt. eigenvalues -- 5.98811 6.01343 6.05467 6.06426 6.09917 Alpha virt. eigenvalues -- 6.15003 6.16491 6.18699 6.20006 6.25148 Alpha virt. eigenvalues -- 6.25363 6.33479 6.39761 6.41688 6.46775 Alpha virt. eigenvalues -- 6.49360 6.53736 6.57849 6.58994 6.59812 Alpha virt. eigenvalues -- 6.61460 6.63874 6.65506 6.67887 6.68459 Alpha virt. eigenvalues -- 6.70883 6.75152 6.76187 6.78500 6.79671 Alpha virt. eigenvalues -- 6.82777 6.87424 6.92445 6.96165 7.08056 Alpha virt. eigenvalues -- 7.08946 7.12145 7.16097 7.18575 7.23648 Alpha virt. eigenvalues -- 7.25460 7.27293 7.33120 7.36948 7.43426 Alpha virt. eigenvalues -- 7.55598 7.66930 7.75940 7.92463 7.97066 Alpha virt. eigenvalues -- 8.23955 8.33456 13.24230 14.85653 16.75946 Alpha virt. eigenvalues -- 17.35503 17.63339 17.78528 18.20425 18.33146 Alpha virt. eigenvalues -- 19.42279 Beta occ. eigenvalues -- -19.36694 -19.30663 -19.25157 -10.35636 -10.34999 Beta occ. eigenvalues -- -10.30337 -10.28900 -10.28127 -10.27277 -1.28200 Beta occ. eigenvalues -- -1.13029 -0.96326 -0.90895 -0.86265 -0.79848 Beta occ. eigenvalues -- -0.78075 -0.70584 -0.66797 -0.60970 -0.60648 Beta occ. eigenvalues -- -0.58552 -0.56417 -0.54500 -0.53681 -0.52628 Beta occ. eigenvalues -- -0.49855 -0.47947 -0.47088 -0.45830 -0.45468 Beta occ. eigenvalues -- -0.44511 -0.43592 -0.42840 -0.40145 -0.36225 Beta occ. eigenvalues -- -0.35107 Beta virt. eigenvalues -- -0.03361 0.02532 0.03377 0.03436 0.04327 Beta virt. eigenvalues -- 0.05084 0.05270 0.05733 0.06027 0.06455 Beta virt. eigenvalues -- 0.07492 0.07974 0.08325 0.08627 0.10154 Beta virt. eigenvalues -- 0.10658 0.10983 0.11496 0.11635 0.12012 Beta virt. eigenvalues -- 0.12614 0.12712 0.13198 0.13379 0.14075 Beta virt. eigenvalues -- 0.14271 0.14345 0.15499 0.15682 0.15883 Beta virt. eigenvalues -- 0.16370 0.16975 0.17661 0.18115 0.18686 Beta virt. eigenvalues -- 0.19289 0.19445 0.20711 0.20731 0.21088 Beta virt. eigenvalues -- 0.21975 0.22328 0.22637 0.23250 0.23675 Beta virt. eigenvalues -- 0.23955 0.24311 0.24761 0.25097 0.25645 Beta virt. eigenvalues -- 0.26312 0.26462 0.27332 0.27434 0.28397 Beta virt. eigenvalues -- 0.28487 0.29004 0.29339 0.29702 0.30106 Beta virt. eigenvalues -- 0.30567 0.31201 0.31611 0.32109 0.32587 Beta virt. eigenvalues -- 0.33416 0.33978 0.34673 0.35001 0.35208 Beta virt. eigenvalues -- 0.35659 0.36150 0.36459 0.36969 0.37428 Beta virt. eigenvalues -- 0.37620 0.37878 0.38873 0.39262 0.39387 Beta virt. eigenvalues -- 0.39994 0.40682 0.41045 0.41383 0.41629 Beta virt. eigenvalues -- 0.41840 0.42027 0.42659 0.42992 0.43300 Beta virt. eigenvalues -- 0.43772 0.44441 0.44890 0.44927 0.45436 Beta virt. eigenvalues -- 0.46055 0.46762 0.47559 0.47735 0.48330 Beta virt. eigenvalues -- 0.48542 0.49206 0.49715 0.50307 0.50650 Beta virt. eigenvalues -- 0.51269 0.52044 0.52512 0.53093 0.53209 Beta virt. eigenvalues -- 0.53597 0.53935 0.54568 0.55089 0.55309 Beta virt. eigenvalues -- 0.55775 0.56371 0.57456 0.58088 0.58388 Beta virt. eigenvalues -- 0.58518 0.58592 0.59575 0.60142 0.60952 Beta virt. eigenvalues -- 0.61466 0.62154 0.62790 0.63134 0.63444 Beta virt. eigenvalues -- 0.64133 0.64605 0.66352 0.66986 0.67729 Beta virt. eigenvalues -- 0.68662 0.68924 0.69247 0.70665 0.71371 Beta virt. eigenvalues -- 0.71842 0.72430 0.73193 0.73884 0.74064 Beta virt. eigenvalues -- 0.74902 0.75303 0.75691 0.76809 0.77074 Beta virt. eigenvalues -- 0.77913 0.78638 0.79683 0.79833 0.80234 Beta virt. eigenvalues -- 0.80744 0.81315 0.81778 0.82258 0.82995 Beta virt. eigenvalues -- 0.83238 0.84272 0.84786 0.85161 0.85932 Beta virt. eigenvalues -- 0.86708 0.86776 0.87261 0.88269 0.88860 Beta virt. eigenvalues -- 0.89129 0.89614 0.90079 0.90657 0.91584 Beta virt. eigenvalues -- 0.92215 0.92610 0.93140 0.93579 0.94139 Beta virt. eigenvalues -- 0.95093 0.95545 0.96372 0.97060 0.97622 Beta virt. eigenvalues -- 0.98072 0.98546 0.98889 0.99156 0.99788 Beta virt. eigenvalues -- 1.01111 1.01314 1.02540 1.03212 1.03502 Beta virt. eigenvalues -- 1.03919 1.04150 1.05416 1.05551 1.06285 Beta virt. eigenvalues -- 1.06544 1.07932 1.08554 1.09390 1.09956 Beta virt. eigenvalues -- 1.10138 1.10513 1.11086 1.12236 1.12874 Beta virt. eigenvalues -- 1.13205 1.14054 1.14533 1.14610 1.15444 Beta virt. eigenvalues -- 1.16242 1.17310 1.17762 1.18587 1.18863 Beta virt. eigenvalues -- 1.19808 1.20153 1.20481 1.21805 1.22865 Beta virt. eigenvalues -- 1.23153 1.23934 1.24297 1.24866 1.26105 Beta virt. eigenvalues -- 1.26764 1.27698 1.28396 1.29310 1.30592 Beta virt. eigenvalues -- 1.30944 1.32067 1.33037 1.33448 1.34125 Beta virt. eigenvalues -- 1.34768 1.35393 1.36226 1.36982 1.37814 Beta virt. eigenvalues -- 1.38887 1.39198 1.39991 1.40357 1.41314 Beta virt. eigenvalues -- 1.41743 1.43304 1.44442 1.45066 1.45890 Beta virt. eigenvalues -- 1.46589 1.46774 1.47440 1.48843 1.49623 Beta virt. eigenvalues -- 1.49683 1.50460 1.51303 1.51737 1.52915 Beta virt. eigenvalues -- 1.53264 1.54553 1.54767 1.55315 1.55587 Beta virt. eigenvalues -- 1.56170 1.56816 1.57439 1.58509 1.58520 Beta virt. eigenvalues -- 1.59466 1.60069 1.60551 1.60915 1.61656 Beta virt. eigenvalues -- 1.62261 1.63487 1.63773 1.63994 1.64541 Beta virt. eigenvalues -- 1.65035 1.66052 1.66479 1.67639 1.68013 Beta virt. eigenvalues -- 1.68763 1.69632 1.70918 1.71609 1.71987 Beta virt. eigenvalues -- 1.72436 1.73889 1.74636 1.75230 1.75471 Beta virt. eigenvalues -- 1.76085 1.77364 1.78571 1.79171 1.79316 Beta virt. eigenvalues -- 1.80605 1.80641 1.81747 1.82052 1.83642 Beta virt. eigenvalues -- 1.84217 1.85357 1.85468 1.87170 1.87569 Beta virt. eigenvalues -- 1.88580 1.89600 1.90331 1.91060 1.92446 Beta virt. eigenvalues -- 1.92806 1.93506 1.94476 1.95270 1.95589 Beta virt. eigenvalues -- 1.97376 1.97968 1.98337 1.99367 2.00219 Beta virt. eigenvalues -- 2.01635 2.01987 2.03462 2.04470 2.04843 Beta virt. eigenvalues -- 2.05916 2.06599 2.06640 2.07688 2.09571 Beta virt. eigenvalues -- 2.10441 2.10602 2.11761 2.13284 2.13783 Beta virt. eigenvalues -- 2.15210 2.15526 2.16275 2.17751 2.18592 Beta virt. eigenvalues -- 2.18883 2.19431 2.19755 2.20686 2.22223 Beta virt. eigenvalues -- 2.22847 2.24402 2.24954 2.27132 2.27925 Beta virt. eigenvalues -- 2.28521 2.29626 2.30792 2.31617 2.33116 Beta virt. eigenvalues -- 2.34439 2.36115 2.36275 2.37523 2.38023 Beta virt. eigenvalues -- 2.39375 2.41189 2.42715 2.43051 2.45078 Beta virt. eigenvalues -- 2.46633 2.47827 2.49057 2.50503 2.50693 Beta virt. eigenvalues -- 2.53355 2.54895 2.55541 2.57034 2.60598 Beta virt. eigenvalues -- 2.63178 2.64267 2.65330 2.65694 2.67264 Beta virt. eigenvalues -- 2.68930 2.70444 2.72552 2.74832 2.75668 Beta virt. eigenvalues -- 2.78094 2.80596 2.82574 2.84748 2.89538 Beta virt. eigenvalues -- 2.90502 2.91335 2.91940 2.93236 2.94368 Beta virt. eigenvalues -- 2.96698 2.99607 3.01327 3.02334 3.03472 Beta virt. eigenvalues -- 3.04980 3.07178 3.09849 3.12921 3.14765 Beta virt. eigenvalues -- 3.18561 3.20459 3.23796 3.26659 3.26925 Beta virt. eigenvalues -- 3.28186 3.30543 3.32734 3.33581 3.35018 Beta virt. eigenvalues -- 3.37162 3.37346 3.38846 3.39934 3.40288 Beta virt. eigenvalues -- 3.41309 3.44257 3.45682 3.46164 3.47971 Beta virt. eigenvalues -- 3.48098 3.49805 3.50487 3.51230 3.53512 Beta virt. eigenvalues -- 3.53778 3.54677 3.56773 3.56928 3.58469 Beta virt. eigenvalues -- 3.58570 3.59361 3.60737 3.62048 3.62385 Beta virt. eigenvalues -- 3.63323 3.65418 3.65641 3.66974 3.68108 Beta virt. eigenvalues -- 3.68603 3.69552 3.71047 3.71495 3.72208 Beta virt. eigenvalues -- 3.73738 3.74998 3.75968 3.76840 3.77643 Beta virt. eigenvalues -- 3.79777 3.80760 3.81304 3.81895 3.82678 Beta virt. eigenvalues -- 3.83865 3.84891 3.86393 3.88907 3.89918 Beta virt. eigenvalues -- 3.90442 3.91112 3.92220 3.92661 3.94869 Beta virt. eigenvalues -- 3.96387 3.97786 3.98816 3.99376 4.00440 Beta virt. eigenvalues -- 4.03221 4.05781 4.06458 4.06723 4.07697 Beta virt. eigenvalues -- 4.08138 4.08321 4.10244 4.11093 4.12400 Beta virt. eigenvalues -- 4.13397 4.15363 4.15657 4.17158 4.18496 Beta virt. eigenvalues -- 4.19374 4.20797 4.22225 4.23089 4.25663 Beta virt. eigenvalues -- 4.26513 4.27449 4.29722 4.31291 4.31818 Beta virt. eigenvalues -- 4.33413 4.34553 4.35609 4.37393 4.40041 Beta virt. eigenvalues -- 4.41027 4.42943 4.43837 4.44983 4.45489 Beta virt. eigenvalues -- 4.46438 4.47149 4.48477 4.50840 4.51574 Beta virt. eigenvalues -- 4.53446 4.54025 4.55804 4.57108 4.58207 Beta virt. eigenvalues -- 4.60029 4.60392 4.62275 4.63666 4.64912 Beta virt. eigenvalues -- 4.65418 4.66548 4.70088 4.71915 4.73303 Beta virt. eigenvalues -- 4.74260 4.74809 4.75754 4.76532 4.78547 Beta virt. eigenvalues -- 4.79954 4.82861 4.83945 4.84445 4.87322 Beta virt. eigenvalues -- 4.88771 4.90836 4.91667 4.92759 4.93226 Beta virt. eigenvalues -- 4.94714 5.00323 5.01620 5.02331 5.03401 Beta virt. eigenvalues -- 5.04667 5.05901 5.07366 5.08154 5.09513 Beta virt. eigenvalues -- 5.10674 5.11523 5.13003 5.13770 5.15458 Beta virt. eigenvalues -- 5.16416 5.17941 5.18285 5.20470 5.21293 Beta virt. eigenvalues -- 5.23612 5.24039 5.24918 5.28226 5.29899 Beta virt. eigenvalues -- 5.30328 5.31870 5.33292 5.34915 5.36990 Beta virt. eigenvalues -- 5.38107 5.39415 5.40782 5.42516 5.44311 Beta virt. eigenvalues -- 5.45560 5.46341 5.49577 5.52356 5.52514 Beta virt. eigenvalues -- 5.55018 5.58543 5.59073 5.61050 5.61747 Beta virt. eigenvalues -- 5.65140 5.66889 5.69779 5.72474 5.73569 Beta virt. eigenvalues -- 5.80340 5.80670 5.84453 5.86233 5.88516 Beta virt. eigenvalues -- 5.89218 5.89773 5.92921 5.94520 5.96363 Beta virt. eigenvalues -- 5.98066 5.99248 6.01449 6.06030 6.06892 Beta virt. eigenvalues -- 6.10115 6.15196 6.17370 6.19026 6.23056 Beta virt. eigenvalues -- 6.26770 6.29255 6.34663 6.40378 6.43335 Beta virt. eigenvalues -- 6.49400 6.49464 6.54836 6.57920 6.59303 Beta virt. eigenvalues -- 6.61199 6.61931 6.64164 6.66838 6.68250 Beta virt. eigenvalues -- 6.70108 6.71177 6.77167 6.78737 6.81183 Beta virt. eigenvalues -- 6.83308 6.83809 6.88886 6.96083 6.99258 Beta virt. eigenvalues -- 7.08101 7.09037 7.16082 7.17982 7.18793 Beta virt. eigenvalues -- 7.24648 7.27320 7.28309 7.34540 7.36974 Beta virt. eigenvalues -- 7.46529 7.55607 7.66947 7.76928 7.93737 Beta virt. eigenvalues -- 7.97097 8.24999 8.33460 13.27148 14.87042 Beta virt. eigenvalues -- 16.75950 17.35504 17.63351 17.78525 18.20426 Beta virt. eigenvalues -- 18.33151 19.42282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406052 0.467035 0.022421 -0.012655 -0.045063 -0.042622 2 C 0.467035 7.077680 0.430070 0.451380 -0.731651 -0.017769 3 H 0.022421 0.430070 0.377281 -0.018298 -0.094971 0.014316 4 H -0.012655 0.451380 -0.018298 0.416375 -0.039566 -0.007203 5 C -0.045063 -0.731651 -0.094971 -0.039566 6.401008 -0.489401 6 C -0.042622 -0.017769 0.014316 -0.007203 -0.489401 6.558239 7 H -0.004844 0.033904 -0.015563 0.007122 -0.028637 0.216609 8 H -0.046846 -0.133386 -0.010584 -0.004030 -0.101374 0.457165 9 C 0.009784 -0.008996 -0.000463 0.001825 0.058113 -0.066511 10 H 0.003476 0.019235 0.001418 -0.000583 -0.061840 0.000562 11 H 0.001162 -0.006398 0.001451 -0.001122 0.024727 -0.048303 12 C 0.001392 -0.004036 0.001029 0.000229 -0.095742 0.051341 13 H -0.000433 -0.001611 0.000085 0.000062 0.002369 -0.021935 14 H -0.000024 0.001647 0.000183 0.000116 -0.002445 0.006979 15 C 0.007036 -0.078703 -0.004196 -0.036133 -0.256298 -0.108359 16 H -0.003987 -0.039571 0.000344 -0.003169 0.031966 0.009396 17 H 0.001534 0.020911 -0.002509 0.001040 -0.046262 -0.076120 18 H 0.000514 -0.032448 0.002872 -0.018579 -0.118777 0.021946 19 O 0.013857 0.021493 0.006412 0.008543 -0.805644 0.330966 20 H -0.006986 -0.059136 -0.003038 -0.001424 0.106727 -0.038154 21 O -0.000495 -0.001970 -0.000034 -0.000109 -0.004118 0.021490 22 O 0.000538 0.000279 0.000054 -0.000063 -0.008507 0.001083 7 8 9 10 11 12 1 H -0.004844 -0.046846 0.009784 0.003476 0.001162 0.001392 2 C 0.033904 -0.133386 -0.008996 0.019235 -0.006398 -0.004036 3 H -0.015563 -0.010584 -0.000463 0.001418 0.001451 0.001029 4 H 0.007122 -0.004030 0.001825 -0.000583 -0.001122 0.000229 5 C -0.028637 -0.101374 0.058113 -0.061840 0.024727 -0.095742 6 C 0.216609 0.457165 -0.066511 0.000562 -0.048303 0.051341 7 H 0.774114 -0.097925 -0.070247 0.022479 -0.105014 0.026670 8 H -0.097925 0.692316 -0.118858 -0.050212 0.019307 -0.005550 9 C -0.070247 -0.118858 6.039553 0.359188 0.466610 -0.257027 10 H 0.022479 -0.050212 0.359188 0.518165 -0.101140 0.060907 11 H -0.105014 0.019307 0.466610 -0.101140 0.706979 -0.144175 12 C 0.026670 -0.005550 -0.257027 0.060907 -0.144175 6.065575 13 H -0.014105 0.000758 -0.028290 -0.006847 0.001682 0.360899 14 H 0.004964 0.009444 -0.029361 -0.004036 -0.018271 0.359733 15 C -0.012144 0.032671 -0.008331 -0.005958 0.003833 -0.014247 16 H -0.020909 0.010796 -0.005523 -0.002002 0.006159 -0.000840 17 H 0.016531 -0.003099 0.025401 0.000325 -0.039039 -0.003724 18 H -0.004704 0.003917 0.000623 0.000669 0.011248 -0.000445 19 O 0.008499 -0.025022 -0.003550 0.020288 -0.003505 0.009804 20 H -0.006046 0.026031 -0.001820 -0.023866 0.001004 -0.001328 21 O -0.013956 -0.036653 0.022663 -0.005406 0.000425 -0.064663 22 O -0.008175 0.002115 0.006936 -0.027202 0.025941 -0.059258 13 14 15 16 17 18 1 H -0.000433 -0.000024 0.007036 -0.003987 0.001534 0.000514 2 C -0.001611 0.001647 -0.078703 -0.039571 0.020911 -0.032448 3 H 0.000085 0.000183 -0.004196 0.000344 -0.002509 0.002872 4 H 0.000062 0.000116 -0.036133 -0.003169 0.001040 -0.018579 5 C 0.002369 -0.002445 -0.256298 0.031966 -0.046262 -0.118777 6 C -0.021935 0.006979 -0.108359 0.009396 -0.076120 0.021946 7 H -0.014105 0.004964 -0.012144 -0.020909 0.016531 -0.004704 8 H 0.000758 0.009444 0.032671 0.010796 -0.003099 0.003917 9 C -0.028290 -0.029361 -0.008331 -0.005523 0.025401 0.000623 10 H -0.006847 -0.004036 -0.005958 -0.002002 0.000325 0.000669 11 H 0.001682 -0.018271 0.003833 0.006159 -0.039039 0.011248 12 C 0.360899 0.359733 -0.014247 -0.000840 -0.003724 -0.000445 13 H 0.439383 -0.062725 0.001253 -0.000072 0.001430 -0.000289 14 H -0.062725 0.464189 -0.000157 -0.000291 -0.000278 -0.000088 15 C 0.001253 -0.000157 6.526954 0.367687 0.400212 0.515459 16 H -0.000072 -0.000291 0.367687 0.370802 -0.013199 -0.002217 17 H 0.001430 -0.000278 0.400212 -0.013199 0.407720 -0.022846 18 H -0.000289 -0.000088 0.515459 -0.002217 -0.022846 0.458946 19 O -0.000416 0.001096 0.067857 -0.002519 0.003713 -0.002631 20 H 0.000770 -0.000684 0.020064 -0.003032 0.013972 0.003808 21 O 0.087236 -0.076749 -0.000279 0.000104 0.000133 -0.000015 22 O 0.001798 0.017743 -0.001049 0.000012 -0.000081 0.000010 19 20 21 22 1 H 0.013857 -0.006986 -0.000495 0.000538 2 C 0.021493 -0.059136 -0.001970 0.000279 3 H 0.006412 -0.003038 -0.000034 0.000054 4 H 0.008543 -0.001424 -0.000109 -0.000063 5 C -0.805644 0.106727 -0.004118 -0.008507 6 C 0.330966 -0.038154 0.021490 0.001083 7 H 0.008499 -0.006046 -0.013956 -0.008175 8 H -0.025022 0.026031 -0.036653 0.002115 9 C -0.003550 -0.001820 0.022663 0.006936 10 H 0.020288 -0.023866 -0.005406 -0.027202 11 H -0.003505 0.001004 0.000425 0.025941 12 C 0.009804 -0.001328 -0.064663 -0.059258 13 H -0.000416 0.000770 0.087236 0.001798 14 H 0.001096 -0.000684 -0.076749 0.017743 15 C 0.067857 0.020064 -0.000279 -0.001049 16 H -0.002519 -0.003032 0.000104 0.000012 17 H 0.003713 0.013972 0.000133 -0.000081 18 H -0.002631 0.003808 -0.000015 0.000010 19 O 9.189808 0.080490 0.002755 0.000674 20 H 0.080490 0.756348 -0.000311 -0.000463 21 O 0.002755 -0.000311 8.549401 -0.295027 22 O 0.000674 -0.000463 -0.295027 8.692268 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003690 0.001678 -0.000389 -0.001517 0.003082 -0.003416 2 C 0.001678 -0.001517 0.001408 -0.000006 0.001269 0.000064 3 H -0.000389 0.001408 -0.001365 0.000583 0.001400 -0.000815 4 H -0.001517 -0.000006 0.000583 0.001508 -0.003181 0.001994 5 C 0.003082 0.001269 0.001400 -0.003181 0.000373 -0.005609 6 C -0.003416 0.000064 -0.000815 0.001994 -0.005609 0.015930 7 H -0.002138 -0.003667 -0.000070 0.000312 -0.007581 0.007682 8 H 0.000247 -0.001896 0.000278 -0.000109 -0.001161 0.002430 9 C 0.000048 0.001076 -0.000039 0.000182 0.004839 -0.011779 10 H -0.000490 -0.001565 -0.000088 0.000051 -0.002762 0.010874 11 H 0.000585 0.003411 0.000265 0.000048 0.007141 -0.020435 12 C -0.000108 -0.000007 -0.000118 0.000053 -0.000028 0.006960 13 H 0.000095 -0.000134 -0.000037 -0.000028 -0.000566 -0.000501 14 H 0.000070 0.000026 -0.000016 -0.000013 -0.000853 -0.000781 15 C -0.000039 -0.000181 -0.000252 -0.000393 0.000002 -0.000879 16 H -0.000369 0.000056 -0.000425 0.000355 0.001097 -0.000436 17 H -0.000021 0.000030 0.000043 0.000056 -0.000937 0.001827 18 H 0.000138 -0.000066 -0.000267 -0.000189 0.002814 -0.002039 19 O -0.000824 0.000019 -0.000127 0.000306 0.000046 0.001215 20 H 0.000084 -0.000361 0.000055 -0.000088 -0.000532 0.000393 21 O -0.000609 -0.000987 -0.000060 0.000046 0.000810 -0.001127 22 O 0.000193 0.001194 0.000040 0.000039 0.001663 0.002647 7 8 9 10 11 12 1 H -0.002138 0.000247 0.000048 -0.000490 0.000585 -0.000108 2 C -0.003667 -0.001896 0.001076 -0.001565 0.003411 -0.000007 3 H -0.000070 0.000278 -0.000039 -0.000088 0.000265 -0.000118 4 H 0.000312 -0.000109 0.000182 0.000051 0.000048 0.000053 5 C -0.007581 -0.001161 0.004839 -0.002762 0.007141 -0.000028 6 C 0.007682 0.002430 -0.011779 0.010874 -0.020435 0.006960 7 H 0.016171 -0.002974 -0.003738 0.005623 -0.016318 0.003172 8 H -0.002974 -0.001785 0.000070 -0.000399 -0.000720 0.005568 9 C -0.003738 0.000070 0.071048 -0.005782 -0.015318 -0.020420 10 H 0.005623 -0.000399 -0.005782 0.023579 -0.039406 0.002046 11 H -0.016318 -0.000720 -0.015318 -0.039406 0.108348 -0.017463 12 C 0.003172 0.005568 -0.020420 0.002046 -0.017463 -0.026504 13 H -0.000827 0.001493 -0.001680 0.000369 -0.002424 0.009852 14 H -0.000596 -0.000652 -0.001631 0.002994 -0.002650 0.015765 15 C -0.001266 0.000748 -0.001523 -0.000396 0.003155 0.000120 16 H 0.001740 0.000332 0.001379 0.000365 -0.003275 -0.000016 17 H 0.000692 0.000056 0.003115 0.001420 -0.005824 0.000226 18 H -0.000621 0.000072 -0.000739 -0.000407 0.001425 0.000053 19 O 0.000973 0.001437 -0.000729 0.000427 -0.001259 -0.000522 20 H 0.000132 -0.000188 0.000509 0.001329 -0.001622 0.000346 21 O 0.004803 -0.000379 0.002484 0.007323 -0.007359 -0.005561 22 O -0.000887 -0.000037 -0.000259 -0.008562 0.004425 0.009144 13 14 15 16 17 18 1 H 0.000095 0.000070 -0.000039 -0.000369 -0.000021 0.000138 2 C -0.000134 0.000026 -0.000181 0.000056 0.000030 -0.000066 3 H -0.000037 -0.000016 -0.000252 -0.000425 0.000043 -0.000267 4 H -0.000028 -0.000013 -0.000393 0.000355 0.000056 -0.000189 5 C -0.000566 -0.000853 0.000002 0.001097 -0.000937 0.002814 6 C -0.000501 -0.000781 -0.000879 -0.000436 0.001827 -0.002039 7 H -0.000827 -0.000596 -0.001266 0.001740 0.000692 -0.000621 8 H 0.001493 -0.000652 0.000748 0.000332 0.000056 0.000072 9 C -0.001680 -0.001631 -0.001523 0.001379 0.003115 -0.000739 10 H 0.000369 0.002994 -0.000396 0.000365 0.001420 -0.000407 11 H -0.002424 -0.002650 0.003155 -0.003275 -0.005824 0.001425 12 C 0.009852 0.015765 0.000120 -0.000016 0.000226 0.000053 13 H -0.000343 -0.000347 -0.000035 0.000040 -0.000050 0.000037 14 H -0.000347 -0.002925 -0.000109 -0.000020 -0.000068 0.000021 15 C -0.000035 -0.000109 0.005265 -0.001397 -0.003296 0.001711 16 H 0.000040 -0.000020 -0.001397 0.001344 0.002099 -0.003118 17 H -0.000050 -0.000068 -0.003296 0.002099 0.001146 -0.000700 18 H 0.000037 0.000021 0.001711 -0.003118 -0.000700 0.002287 19 O -0.000032 0.000047 -0.000880 0.000154 0.000402 -0.000682 20 H -0.000038 -0.000098 -0.000234 0.000109 0.000143 0.000158 21 O -0.002806 -0.006884 0.000561 0.000026 0.000086 -0.000022 22 O 0.001762 -0.002956 -0.000077 -0.000017 0.000038 -0.000012 19 20 21 22 1 H -0.000824 0.000084 -0.000609 0.000193 2 C 0.000019 -0.000361 -0.000987 0.001194 3 H -0.000127 0.000055 -0.000060 0.000040 4 H 0.000306 -0.000088 0.000046 0.000039 5 C 0.000046 -0.000532 0.000810 0.001663 6 C 0.001215 0.000393 -0.001127 0.002647 7 H 0.000973 0.000132 0.004803 -0.000887 8 H 0.001437 -0.000188 -0.000379 -0.000037 9 C -0.000729 0.000509 0.002484 -0.000259 10 H 0.000427 0.001329 0.007323 -0.008562 11 H -0.001259 -0.001622 -0.007359 0.004425 12 C -0.000522 0.000346 -0.005561 0.009144 13 H -0.000032 -0.000038 -0.002806 0.001762 14 H 0.000047 -0.000098 -0.006884 -0.002956 15 C -0.000880 -0.000234 0.000561 -0.000077 16 H 0.000154 0.000109 0.000026 -0.000017 17 H 0.000402 0.000143 0.000086 0.000038 18 H -0.000682 0.000158 -0.000022 -0.000012 19 O -0.000101 0.000396 0.000131 -0.000359 20 H 0.000396 0.000008 0.000480 -0.000525 21 O 0.000131 0.000480 0.454973 -0.159595 22 O -0.000359 -0.000525 -0.159595 0.858878 Mulliken charges and spin densities: 1 2 1 H 0.229156 -0.000013 2 C -1.407958 -0.000157 3 H 0.291721 0.000006 4 H 0.256242 0.000011 5 C 2.305385 0.001325 6 C -0.773715 0.004198 7 H 0.291374 0.000616 8 H 0.379018 0.002430 9 C -0.391719 0.021111 10 H 0.282382 -0.003459 11 H 0.196439 -0.005273 12 C -0.286547 -0.017441 13 H 0.238995 0.003802 14 H 0.329013 -0.001677 15 C -1.417170 0.000605 16 H 0.300064 0.000022 17 H 0.314236 0.000483 18 H 0.183026 -0.000148 19 O -0.922967 0.000036 20 H 0.137072 0.000455 21 O -0.184423 0.286333 22 O -0.349626 0.706736 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.630839 -0.000153 5 C 2.305385 0.001325 6 C -0.103322 0.007245 9 C 0.087102 0.012379 12 C 0.281461 -0.015317 15 C -0.619843 0.000962 19 O -0.785894 0.000491 21 O -0.184423 0.286333 22 O -0.349626 0.706736 APT charges: 1 1 H -0.002963 2 C 0.004455 3 H -0.001627 4 H -0.011688 5 C 0.513247 6 C 0.006627 7 H -0.027912 8 H -0.007869 9 C 0.017922 10 H -0.004588 11 H -0.011365 12 C 0.398479 13 H -0.007904 14 H -0.027060 15 C -0.025169 16 H -0.003681 17 H -0.018611 18 H -0.006764 19 O -0.622044 20 H 0.237894 21 O -0.300750 22 O -0.098630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.011824 5 C 0.513247 6 C -0.029154 9 C 0.001969 12 C 0.363515 15 C -0.054224 19 O -0.384150 21 O -0.300750 22 O -0.098630 Electronic spatial extent (au): = 1675.4046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0493 Y= 3.7067 Z= 0.6537 Tot= 3.9075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9898 YY= -57.9663 ZZ= -54.1313 XY= -3.6906 XZ= 0.2109 YZ= -1.2985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6274 YY= 0.3962 ZZ= 4.2312 XY= -3.6906 XZ= 0.2109 YZ= -1.2985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2161 YYY= -1.3782 ZZZ= -9.6913 XYY= -9.2737 XXY= 19.2765 XXZ= 5.9287 XZZ= -4.5445 YZZ= -0.0143 YYZ= 3.3043 XYZ= -2.7478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1592.9526 YYYY= -333.1929 ZZZZ= -237.3806 XXXY= -41.7445 XXXZ= -12.0191 YYYX= 2.0120 YYYZ= 0.1240 ZZZX= -11.4172 ZZZY= 13.2241 XXYY= -325.0182 XXZZ= -309.3581 YYZZ= -96.4169 XXYZ= -4.9264 YYXZ= 3.3885 ZZXY= 3.7217 N-N= 4.884762192259D+02 E-N=-2.057001973784D+03 KE= 4.593161961971D+02 Exact polarizability: 98.209 1.803 85.280 3.275 1.467 83.362 Approx polarizability: 90.652 2.437 93.621 3.122 4.393 96.436 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00008 0.00003 0.00003 2 C(13) 0.00000 -0.00125 -0.00045 -0.00042 3 H(1) 0.00000 -0.00557 -0.00199 -0.00186 4 H(1) 0.00000 0.01035 0.00369 0.00345 5 C(13) 0.00009 0.10336 0.03688 0.03448 6 C(13) -0.00012 -0.13094 -0.04672 -0.04368 7 H(1) 0.00007 0.31817 0.11353 0.10613 8 H(1) 0.00004 0.16721 0.05966 0.05578 9 C(13) 0.00554 6.23223 2.22381 2.07885 10 H(1) -0.00021 -0.92400 -0.32971 -0.30821 11 H(1) -0.00040 -1.79709 -0.64125 -0.59944 12 C(13) -0.01104 -12.40817 -4.42754 -4.13892 13 H(1) 0.00009 0.38046 0.13576 0.12691 14 H(1) 0.00374 16.73521 5.97154 5.58227 15 C(13) 0.00012 0.14035 0.05008 0.04681 16 H(1) 0.00000 -0.00821 -0.00293 -0.00274 17 H(1) 0.00001 0.03596 0.01283 0.01200 18 H(1) 0.00001 0.05738 0.02047 0.01914 19 O(17) -0.00001 0.00665 0.00237 0.00222 20 H(1) 0.00000 -0.00954 -0.00340 -0.00318 21 O(17) 0.04029 -24.42615 -8.71586 -8.14769 22 O(17) 0.03980 -24.12472 -8.60830 -8.04714 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001548 -0.000833 -0.000715 2 Atom 0.001574 -0.000866 -0.000708 3 Atom 0.001108 -0.000672 -0.000436 4 Atom 0.001042 -0.000535 -0.000507 5 Atom 0.002877 -0.001397 -0.001480 6 Atom 0.006060 -0.002494 -0.003566 7 Atom 0.002712 -0.001603 -0.001110 8 Atom 0.008921 -0.005243 -0.003679 9 Atom 0.013930 -0.010683 -0.003247 10 Atom 0.006484 -0.003309 -0.003176 11 Atom 0.000686 0.002505 -0.003191 12 Atom -0.004842 0.012462 -0.007620 13 Atom -0.004674 0.009036 -0.004362 14 Atom -0.010229 0.018014 -0.007785 15 Atom 0.001548 -0.000657 -0.000891 16 Atom 0.000996 -0.000307 -0.000689 17 Atom 0.001259 -0.000432 -0.000827 18 Atom 0.000960 -0.000441 -0.000519 19 Atom 0.002623 -0.001438 -0.001185 20 Atom 0.002733 -0.001699 -0.001034 21 Atom 1.156251 -0.317855 -0.838397 22 Atom 2.185535 -0.691146 -1.494389 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000547 0.000762 -0.000155 2 Atom -0.000074 0.000571 -0.000015 3 Atom 0.000151 0.000657 0.000065 4 Atom -0.000087 0.000189 -0.000005 5 Atom 0.000473 0.000169 0.000005 6 Atom 0.002763 0.001691 0.000512 7 Atom 0.002162 0.002420 0.000975 8 Atom -0.001183 0.004440 -0.000219 9 Atom 0.004478 -0.018439 0.001983 10 Atom 0.008818 -0.006138 -0.002278 11 Atom 0.004637 -0.001444 -0.001072 12 Atom 0.013489 -0.000946 0.001684 13 Atom 0.006262 0.003752 0.008695 14 Atom 0.003269 -0.000242 -0.002725 15 Atom 0.000826 -0.000067 -0.000036 16 Atom 0.000853 0.000164 0.000094 17 Atom 0.001133 -0.000540 -0.000295 18 Atom 0.000399 -0.000167 -0.000035 19 Atom -0.000259 -0.000873 -0.000088 20 Atom 0.000139 -0.001759 0.000028 21 Atom -0.932303 -0.154362 0.060007 22 Atom -1.735837 -0.310311 0.123358 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.513 -0.183 -0.171 0.3374 0.7436 -0.5773 1 H(1) Bbb -0.0009 -0.501 -0.179 -0.167 -0.0943 0.6368 0.7652 Bcc 0.0019 1.013 0.362 0.338 0.9366 -0.2038 0.2850 Baa -0.0009 -0.117 -0.042 -0.039 0.0492 0.9955 -0.0805 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2263 0.0896 0.9699 Bcc 0.0017 0.230 0.082 0.077 0.9728 -0.0295 0.2297 Baa -0.0007 -0.369 -0.132 -0.123 0.1210 0.8422 -0.5254 3 H(1) Bbb -0.0007 -0.358 -0.128 -0.120 -0.3323 0.5331 0.7780 Bcc 0.0014 0.727 0.259 0.243 0.9354 0.0805 0.3444 Baa -0.0005 -0.290 -0.103 -0.097 0.0972 0.9146 -0.3925 4 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.0875 0.4007 0.9120 Bcc 0.0011 0.571 0.204 0.190 0.9914 -0.0543 0.1189 Baa -0.0015 -0.200 -0.071 -0.067 -0.0688 0.2961 0.9527 5 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 -0.0921 0.9490 -0.3016 Bcc 0.0029 0.394 0.141 0.131 0.9934 0.1085 0.0381 Baa -0.0039 -0.518 -0.185 -0.173 -0.1492 -0.0683 0.9865 6 C(13) Bbb -0.0033 -0.444 -0.158 -0.148 -0.2867 0.9578 0.0229 Bcc 0.0072 0.962 0.343 0.321 0.9463 0.2794 0.1624 Baa -0.0025 -1.335 -0.476 -0.445 -0.4187 0.9031 0.0954 7 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 -0.3331 -0.2505 0.9090 Bcc 0.0048 2.543 0.908 0.848 0.8448 0.3488 0.4057 Baa -0.0054 -2.883 -1.029 -0.962 0.1935 0.9030 -0.3836 8 H(1) Bbb -0.0050 -2.677 -0.955 -0.893 -0.2423 0.4228 0.8732 Bcc 0.0104 5.560 1.984 1.854 0.9507 -0.0760 0.3006 Baa -0.0175 -2.349 -0.838 -0.783 0.4856 -0.5226 0.7008 9 C(13) Bbb -0.0084 -1.125 -0.401 -0.375 0.2245 0.8493 0.4779 Bcc 0.0259 3.474 1.239 1.159 0.8449 0.0747 -0.5297 Baa -0.0089 -4.727 -1.687 -1.577 -0.5625 0.7710 -0.2985 10 H(1) Bbb -0.0052 -2.790 -0.995 -0.931 0.1333 0.4409 0.8876 Bcc 0.0141 7.517 2.682 2.507 0.8160 0.4595 -0.3507 Baa -0.0038 -2.017 -0.720 -0.673 0.5140 -0.2386 0.8239 11 H(1) Bbb -0.0029 -1.521 -0.543 -0.507 -0.5805 0.6105 0.5389 Bcc 0.0066 3.538 1.262 1.180 0.6316 0.7553 -0.1753 Baa -0.0127 -1.710 -0.610 -0.570 0.8307 -0.4650 0.3062 12 C(13) Bbb -0.0071 -0.957 -0.341 -0.319 -0.2861 0.1153 0.9512 Bcc 0.0199 2.667 0.952 0.890 0.4776 0.8778 0.0373 Baa -0.0088 -4.718 -1.684 -1.574 -0.3186 -0.3220 0.8915 13 H(1) Bbb -0.0070 -3.759 -1.341 -1.254 0.8872 -0.4324 0.1609 Bcc 0.0159 8.477 3.025 2.828 0.3337 0.8422 0.4235 Baa -0.0106 -5.658 -2.019 -1.887 0.9929 -0.1160 -0.0269 14 H(1) Bbb -0.0081 -4.303 -1.536 -1.435 0.0386 0.0991 0.9943 Bcc 0.0187 9.961 3.554 3.323 0.1127 0.9883 -0.1028 Baa -0.0009 -0.126 -0.045 -0.042 -0.2947 0.9096 0.2928 15 C(13) Bbb -0.0009 -0.119 -0.043 -0.040 0.1177 -0.2695 0.9558 Bcc 0.0018 0.245 0.087 0.082 0.9483 0.3162 -0.0276 Baa -0.0007 -0.391 -0.140 -0.131 -0.3799 0.8433 -0.3803 16 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.2429 0.3058 0.9206 Bcc 0.0014 0.765 0.273 0.255 0.8926 0.4421 0.0887 Baa -0.0010 -0.539 -0.192 -0.180 -0.3336 0.8560 0.3949 17 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.3577 -0.2726 0.8932 Bcc 0.0020 1.047 0.374 0.349 0.8722 0.4392 -0.2152 Baa -0.0006 -0.294 -0.105 -0.098 -0.2719 0.8188 -0.5056 18 H(1) Bbb -0.0005 -0.284 -0.101 -0.095 -0.0416 0.5149 0.8563 Bcc 0.0011 0.578 0.206 0.193 0.9614 0.2539 -0.1059 Baa -0.0016 0.113 0.040 0.038 0.1716 0.7912 0.5869 19 O(17) Bbb -0.0013 0.092 0.033 0.031 0.1348 -0.6090 0.7816 Bcc 0.0028 -0.205 -0.073 -0.068 0.9759 -0.0550 -0.2112 Baa -0.0018 -0.956 -0.341 -0.319 0.2935 -0.6468 0.7039 20 H(1) Bbb -0.0016 -0.873 -0.312 -0.291 0.2206 0.7623 0.6084 Bcc 0.0034 1.830 0.653 0.610 0.9301 0.0233 -0.3664 Baa -0.8516 61.622 21.988 20.555 0.1286 0.1139 0.9851 21 O(17) Bbb -0.7671 55.509 19.807 18.516 0.4204 0.8934 -0.1582 Bcc 1.6187 -117.132 -41.795 -39.071 0.8982 -0.4345 -0.0670 Baa -1.5342 111.014 39.613 37.030 0.3084 0.5182 0.7978 22 O(17) Bbb -1.4919 107.952 38.520 36.009 0.3001 0.7428 -0.5985 Bcc 3.0261 -218.966 -78.132 -73.039 0.9027 -0.4240 -0.0735 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5315 0.0004 0.0006 0.0007 1.5265 3.4814 Low frequencies --- 31.0988 57.8730 102.4748 Diagonal vibrational polarizability: 65.3189734 11.1934958 46.8869250 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 31.0317 57.8680 102.4715 Red. masses -- 3.9441 7.2581 3.3757 Frc consts -- 0.0022 0.0143 0.0209 IR Inten -- 1.5425 1.4148 4.0835 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.14 0.16 0.25 0.11 0.09 -0.10 -0.06 -0.08 2 6 0.07 0.09 0.00 0.16 0.14 0.04 -0.03 -0.06 -0.01 3 1 0.17 0.20 -0.09 0.10 0.20 0.01 -0.02 -0.13 0.04 4 1 0.02 0.02 -0.07 0.18 0.21 0.05 -0.04 -0.09 0.00 5 6 -0.02 -0.01 0.00 0.09 0.01 0.01 0.02 0.05 0.02 6 6 0.03 0.05 0.09 0.06 -0.12 -0.02 0.07 0.21 0.06 7 1 0.10 0.03 0.09 0.00 -0.13 0.00 0.13 0.41 -0.07 8 1 0.01 0.06 0.10 0.13 -0.16 -0.04 0.07 0.29 0.30 9 6 0.01 0.10 0.15 0.02 -0.17 -0.01 0.01 0.01 -0.02 10 1 0.04 0.21 0.09 -0.03 -0.21 0.02 0.06 -0.12 0.05 11 1 -0.03 0.14 0.27 0.03 -0.19 -0.08 -0.09 0.01 -0.15 12 6 -0.01 -0.04 0.15 0.05 -0.09 0.05 -0.01 -0.08 -0.04 13 1 -0.04 -0.21 0.22 0.14 -0.16 0.08 -0.05 -0.06 -0.05 14 1 -0.01 0.05 0.23 0.08 0.02 0.12 -0.05 -0.15 -0.06 15 6 -0.06 -0.05 -0.18 -0.04 0.06 -0.03 0.17 -0.03 0.00 16 1 -0.01 0.03 -0.26 -0.16 0.11 -0.06 0.41 -0.09 0.04 17 1 -0.12 -0.15 -0.19 -0.05 -0.05 -0.08 0.12 0.11 0.11 18 1 -0.09 -0.09 -0.23 0.01 0.16 0.03 0.08 -0.18 -0.16 19 8 -0.11 -0.12 0.10 0.21 -0.04 0.04 -0.14 0.06 0.03 20 1 -0.20 -0.21 0.11 0.16 -0.12 0.02 0.06 0.18 -0.02 21 8 0.02 -0.09 -0.09 -0.06 -0.05 -0.03 0.11 -0.13 -0.03 22 8 0.08 0.09 -0.20 -0.47 0.23 -0.05 -0.18 -0.01 0.00 4 5 6 A A A Frequencies -- 146.1855 192.5311 224.7061 Red. masses -- 3.4285 2.5788 1.0841 Frc consts -- 0.0432 0.0563 0.0323 IR Inten -- 1.5354 0.4842 13.1517 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.07 0.13 0.14 0.00 0.03 0.23 -0.22 -0.37 2 6 -0.14 0.01 0.08 0.12 -0.02 -0.08 0.01 0.01 0.01 3 1 -0.15 0.08 0.03 0.31 0.00 -0.13 -0.41 -0.19 0.22 4 1 -0.12 -0.08 0.16 0.03 -0.08 -0.26 0.18 0.45 0.18 5 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.05 -0.01 -0.01 0.00 6 6 -0.07 -0.03 -0.13 0.00 -0.06 0.11 -0.01 -0.02 0.01 7 1 -0.11 -0.21 -0.01 -0.01 -0.14 0.16 -0.01 -0.04 0.03 8 1 -0.14 -0.07 -0.34 -0.03 -0.08 0.00 -0.01 -0.02 -0.01 9 6 0.00 0.20 -0.03 0.11 0.05 0.07 0.02 0.02 0.02 10 1 0.04 0.44 -0.18 0.25 0.14 0.00 0.05 0.05 0.00 11 1 0.00 0.27 0.24 0.15 0.07 0.22 0.02 0.02 0.06 12 6 0.00 0.00 0.01 0.00 0.03 -0.18 0.00 0.01 -0.02 13 1 0.00 -0.01 0.02 -0.19 0.21 -0.25 -0.02 0.03 -0.02 14 1 -0.13 -0.10 0.06 0.06 -0.14 -0.39 0.01 -0.01 -0.04 15 6 -0.02 -0.02 0.00 -0.11 0.03 0.04 -0.04 -0.01 -0.03 16 1 -0.16 0.03 -0.03 -0.23 0.06 0.03 0.12 -0.06 0.00 17 1 0.07 -0.09 -0.10 -0.11 -0.05 0.00 -0.16 0.07 0.09 18 1 0.04 0.01 0.15 -0.07 0.13 0.10 -0.11 -0.03 -0.21 19 8 0.08 -0.04 -0.02 -0.09 0.01 0.03 -0.02 -0.02 0.02 20 1 0.01 -0.11 -0.02 -0.14 0.02 0.07 0.30 0.08 -0.11 21 8 0.25 -0.11 0.02 0.08 0.02 -0.04 0.02 0.01 0.00 22 8 -0.08 0.02 0.06 -0.08 -0.04 0.04 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 247.4302 270.7866 283.2490 Red. masses -- 2.3313 1.0840 1.2279 Frc consts -- 0.0841 0.0468 0.0580 IR Inten -- 0.1415 85.9827 17.9685 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.06 0.08 -0.06 0.05 0.08 -0.08 0.17 0.27 2 6 0.04 0.02 0.01 -0.01 0.00 0.01 0.00 0.05 0.02 3 1 0.10 0.07 -0.04 0.05 0.04 -0.03 0.21 0.20 -0.12 4 1 0.01 -0.07 -0.01 -0.04 -0.10 0.00 -0.09 -0.17 -0.08 5 6 0.05 0.01 -0.02 0.01 0.00 -0.01 -0.03 -0.01 0.01 6 6 0.01 -0.02 -0.02 0.01 0.01 0.02 -0.03 -0.05 -0.01 7 1 0.02 -0.16 0.08 0.03 -0.02 0.03 -0.08 -0.08 0.02 8 1 0.01 -0.06 -0.16 0.01 0.00 0.00 -0.03 -0.07 -0.07 9 6 -0.01 0.12 0.10 0.01 0.01 0.03 0.00 -0.04 -0.03 10 1 0.10 0.34 -0.04 0.06 0.02 0.03 -0.02 -0.07 -0.01 11 1 -0.05 0.20 0.34 0.00 0.03 0.06 0.02 -0.05 -0.06 12 6 -0.10 0.00 -0.03 -0.01 -0.01 0.01 0.03 0.00 0.00 13 1 -0.23 0.04 -0.04 -0.04 -0.01 0.01 0.07 0.00 0.00 14 1 -0.04 -0.02 -0.12 0.01 0.00 -0.01 0.01 0.01 0.02 15 6 0.13 -0.04 -0.04 0.01 -0.02 -0.03 -0.04 0.00 0.02 16 1 0.48 -0.15 0.03 -0.24 0.10 -0.12 0.33 -0.17 0.14 17 1 0.00 0.15 0.16 0.14 -0.17 -0.21 -0.24 0.23 0.29 18 1 -0.01 -0.20 -0.32 0.11 0.03 0.22 -0.18 -0.08 -0.34 19 8 0.09 0.00 -0.02 -0.02 0.00 -0.01 -0.04 0.00 0.00 20 1 0.03 -0.05 0.00 0.73 0.30 -0.30 0.36 0.17 -0.15 21 8 -0.15 0.02 -0.01 -0.04 0.00 0.00 0.05 0.00 0.01 22 8 -0.06 -0.10 0.02 -0.01 -0.02 0.00 0.02 0.03 0.00 10 11 12 A A A Frequencies -- 352.2722 359.8248 412.7569 Red. masses -- 2.2951 2.6116 2.9159 Frc consts -- 0.1678 0.1992 0.2927 IR Inten -- 1.4700 4.7800 9.9962 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.08 0.07 0.36 -0.06 -0.09 -0.13 0.05 0.04 2 6 0.02 0.14 0.04 0.16 0.03 -0.11 -0.05 0.01 0.03 3 1 -0.15 0.22 0.01 0.23 0.00 -0.10 -0.12 0.05 0.02 4 1 0.10 0.31 0.12 0.12 0.20 -0.29 -0.01 -0.05 0.15 5 6 -0.02 0.02 0.00 -0.01 -0.03 0.00 0.03 0.00 -0.04 6 6 -0.03 -0.12 -0.02 -0.05 0.06 -0.09 0.09 0.03 -0.07 7 1 -0.17 -0.29 0.10 -0.07 0.09 -0.11 0.07 0.03 -0.06 8 1 0.02 -0.22 -0.25 -0.10 0.09 -0.07 0.04 0.05 -0.09 9 6 0.02 -0.05 0.00 -0.09 0.08 -0.10 0.15 0.06 -0.06 10 1 -0.01 0.01 -0.03 -0.13 0.10 -0.10 0.22 0.23 -0.17 11 1 0.09 -0.05 0.05 -0.13 0.10 -0.09 0.07 0.14 0.14 12 6 0.03 -0.01 0.00 -0.06 0.02 0.03 0.19 -0.06 0.04 13 1 0.05 -0.02 0.00 0.04 -0.06 0.06 0.38 -0.30 0.14 14 1 0.04 0.01 0.01 -0.14 0.05 0.15 0.20 0.22 0.28 15 6 0.16 -0.06 0.01 0.05 0.00 0.15 -0.06 0.08 0.04 16 1 0.10 0.00 -0.03 -0.09 -0.13 0.28 -0.12 -0.03 0.15 17 1 0.38 -0.05 -0.14 0.17 0.12 0.14 -0.14 0.14 0.14 18 1 0.21 -0.22 0.23 0.12 0.07 0.30 -0.05 0.25 -0.01 19 8 -0.17 0.07 -0.03 -0.04 -0.13 0.08 -0.11 -0.05 0.01 20 1 -0.26 0.13 0.06 0.24 -0.10 -0.07 -0.07 -0.03 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.11 0.04 -0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.12 0.02 13 14 15 A A A Frequencies -- 428.5484 475.9453 537.0161 Red. masses -- 2.2204 2.7307 3.0652 Frc consts -- 0.2403 0.3645 0.5208 IR Inten -- 1.3602 8.2327 0.9127 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.13 0.21 -0.33 0.06 -0.23 0.04 -0.03 0.18 2 6 -0.04 0.12 0.02 -0.12 0.01 -0.09 0.10 -0.07 0.14 3 1 -0.22 0.34 -0.11 -0.11 -0.09 -0.02 0.00 0.00 0.11 4 1 0.05 0.17 0.19 -0.13 -0.14 -0.02 0.16 -0.12 0.29 5 6 -0.03 -0.10 -0.11 0.03 0.11 -0.10 0.14 -0.05 0.01 6 6 0.06 0.04 0.05 0.05 -0.05 -0.01 0.09 0.02 -0.11 7 1 0.31 0.21 -0.10 0.01 -0.19 0.09 0.02 -0.01 -0.08 8 1 0.02 0.14 0.33 0.19 -0.16 -0.17 0.08 0.01 -0.15 9 6 0.01 -0.01 0.09 0.01 -0.07 0.08 -0.02 0.02 -0.07 10 1 0.03 -0.05 0.11 0.03 -0.08 0.08 0.05 0.18 -0.16 11 1 0.01 -0.02 0.03 0.02 -0.08 0.06 -0.19 0.12 0.11 12 6 -0.03 0.01 -0.02 -0.03 -0.02 -0.03 -0.08 -0.11 -0.06 13 1 -0.15 0.10 -0.05 -0.17 0.15 -0.10 -0.15 0.18 -0.18 14 1 0.02 -0.08 -0.14 0.03 -0.16 -0.21 -0.10 -0.34 -0.24 15 6 -0.02 -0.04 0.10 0.09 0.18 0.00 -0.03 0.03 -0.01 16 1 -0.12 -0.22 0.27 0.04 0.02 0.14 -0.16 0.03 0.00 17 1 0.05 0.13 0.15 0.16 0.34 0.04 -0.22 -0.09 0.06 18 1 0.02 0.07 0.17 0.13 0.24 0.06 -0.01 0.30 -0.11 19 8 0.01 -0.08 -0.16 -0.04 -0.14 0.11 -0.11 0.02 -0.03 20 1 -0.05 -0.08 -0.12 0.11 -0.29 -0.07 -0.12 0.18 0.07 21 8 0.01 0.00 0.00 0.01 -0.01 0.03 -0.07 -0.05 0.12 22 8 0.00 0.01 0.00 0.03 0.06 -0.01 0.06 0.14 -0.02 16 17 18 A A A Frequencies -- 574.9176 749.6717 796.2340 Red. masses -- 2.8744 1.5733 2.7897 Frc consts -- 0.5598 0.5210 1.0421 IR Inten -- 3.8836 2.0185 0.9731 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.11 0.01 -0.02 0.06 0.10 -0.06 0.14 2 6 0.07 -0.06 0.10 0.03 -0.03 0.04 0.06 -0.06 0.07 3 1 -0.03 -0.02 0.09 0.02 -0.02 0.04 0.03 -0.02 0.05 4 1 0.13 -0.14 0.27 0.04 -0.06 0.08 0.09 -0.04 0.12 5 6 0.13 -0.03 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 0.01 6 6 0.06 -0.03 -0.04 -0.07 -0.08 0.04 -0.16 0.07 0.16 7 1 0.04 -0.16 0.05 0.00 0.31 -0.22 -0.26 -0.19 0.34 8 1 0.11 -0.09 -0.17 0.02 0.03 0.48 -0.35 0.03 -0.18 9 6 -0.09 0.01 0.05 -0.07 -0.07 -0.02 0.05 0.08 -0.04 10 1 -0.37 -0.25 0.23 0.05 0.34 -0.27 0.17 -0.27 0.15 11 1 0.02 -0.12 -0.32 0.05 0.01 0.48 0.03 0.01 -0.34 12 6 -0.09 0.18 0.07 -0.03 -0.01 -0.03 0.04 -0.02 -0.03 13 1 -0.18 0.00 0.16 0.17 -0.11 0.02 0.13 -0.04 -0.02 14 1 -0.07 0.25 0.10 -0.07 0.13 0.14 -0.06 -0.03 0.08 15 6 0.01 0.07 -0.02 0.05 0.10 -0.04 0.06 0.15 -0.06 16 1 -0.09 0.03 0.02 0.08 0.11 -0.05 0.11 0.14 -0.05 17 1 -0.13 0.03 0.05 0.08 0.12 -0.05 0.12 0.20 -0.07 18 1 0.03 0.30 -0.10 0.05 0.07 -0.02 0.06 0.11 -0.04 19 8 -0.07 -0.03 -0.02 -0.01 -0.02 -0.02 0.01 -0.10 -0.14 20 1 -0.04 0.08 0.02 0.02 0.00 -0.03 -0.03 -0.12 -0.12 21 8 0.09 0.04 -0.12 0.04 0.04 -0.02 -0.04 -0.05 0.04 22 8 -0.05 -0.11 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 869.1963 897.7277 945.1039 Red. masses -- 2.1823 2.6911 1.5294 Frc consts -- 0.9714 1.2778 0.8049 IR Inten -- 7.1220 2.2721 1.2452 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.07 0.06 -0.24 0.15 -0.08 -0.24 0.07 -0.27 2 6 0.00 -0.02 0.04 -0.02 0.03 -0.10 0.09 0.04 0.09 3 1 0.10 -0.04 0.04 -0.25 0.13 -0.13 0.21 -0.33 0.34 4 1 -0.04 0.05 -0.10 0.09 -0.12 0.21 0.02 -0.25 0.07 5 6 -0.07 -0.02 0.02 0.09 -0.03 -0.03 -0.03 0.10 -0.03 6 6 -0.01 -0.08 -0.10 0.02 -0.08 0.14 0.03 0.00 0.00 7 1 0.16 0.22 -0.32 0.00 0.00 0.09 0.03 -0.01 0.01 8 1 -0.10 0.08 0.27 0.03 -0.07 0.17 0.11 -0.03 -0.01 9 6 0.08 0.03 0.00 0.06 0.04 -0.14 0.01 -0.01 -0.01 10 1 -0.24 0.06 0.02 0.17 0.04 -0.15 0.05 0.01 -0.03 11 1 0.32 -0.07 -0.07 0.33 -0.03 -0.07 0.05 -0.01 0.02 12 6 0.08 0.15 0.07 -0.10 0.17 -0.04 -0.02 0.02 -0.01 13 1 -0.25 0.35 -0.01 0.23 0.02 0.02 0.05 -0.01 0.00 14 1 0.14 -0.15 -0.26 -0.41 0.16 0.29 -0.06 0.04 0.05 15 6 0.00 0.09 -0.01 0.01 -0.05 -0.01 -0.10 -0.05 -0.03 16 1 0.17 0.16 -0.09 -0.10 -0.13 0.07 0.00 -0.30 0.18 17 1 0.13 0.10 -0.09 -0.07 -0.03 0.06 0.26 0.30 -0.08 18 1 -0.04 -0.15 0.01 0.04 0.13 -0.03 -0.05 -0.32 0.25 19 8 -0.01 0.00 0.01 0.01 0.04 0.05 -0.01 -0.01 -0.04 20 1 0.03 0.02 -0.01 0.01 0.06 0.07 -0.02 -0.06 -0.06 21 8 -0.06 -0.12 0.05 -0.05 -0.13 0.07 0.00 -0.01 0.01 22 8 -0.02 -0.02 -0.04 0.00 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 956.1908 972.0397 1011.5038 Red. masses -- 1.9249 2.1982 1.4970 Frc consts -- 1.0369 1.2237 0.9024 IR Inten -- 7.3456 38.7246 0.9135 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.09 0.01 -0.17 0.08 -0.26 -0.36 0.21 -0.16 2 6 -0.06 0.02 0.03 -0.02 0.09 -0.01 0.06 0.04 -0.09 3 1 0.16 -0.05 0.05 0.13 -0.15 0.14 -0.24 0.04 -0.04 4 1 -0.17 0.18 -0.28 -0.11 -0.02 -0.16 0.18 -0.26 0.34 5 6 -0.05 0.03 0.09 0.09 0.09 0.09 0.06 0.00 0.03 6 6 0.15 -0.04 -0.01 -0.04 0.06 0.02 -0.02 -0.05 0.01 7 1 0.29 -0.11 0.02 -0.37 0.09 0.05 -0.03 0.08 -0.07 8 1 0.19 -0.06 -0.03 0.15 -0.04 -0.04 -0.18 0.05 0.12 9 6 0.04 0.02 -0.05 -0.04 -0.07 0.01 0.01 0.06 -0.03 10 1 0.17 -0.06 -0.02 -0.08 0.17 -0.12 -0.16 -0.02 0.03 11 1 0.06 0.00 -0.09 -0.01 -0.01 0.25 -0.02 0.03 -0.15 12 6 -0.13 0.00 -0.03 0.08 0.09 0.02 0.00 -0.07 0.04 13 1 0.08 -0.17 0.04 0.04 0.22 -0.04 -0.21 -0.04 0.03 14 1 -0.27 0.12 0.23 0.14 0.00 -0.12 0.06 -0.13 -0.08 15 6 -0.01 0.06 0.08 0.04 -0.07 0.07 -0.04 0.03 0.08 16 1 0.23 0.37 -0.22 -0.09 0.11 -0.08 0.22 0.26 -0.16 17 1 -0.02 -0.20 -0.07 -0.30 -0.38 0.13 0.03 -0.17 -0.08 18 1 -0.12 -0.25 -0.05 0.01 0.18 -0.15 -0.13 -0.32 0.01 19 8 -0.02 -0.07 -0.07 -0.01 -0.10 -0.12 -0.01 -0.03 -0.01 20 1 -0.01 -0.03 -0.06 -0.04 0.03 -0.03 0.01 0.02 0.00 21 8 0.01 0.01 0.00 -0.01 -0.05 0.02 0.01 0.04 -0.02 22 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1035.8775 1080.7705 1108.2571 Red. masses -- 1.6300 2.0312 1.9445 Frc consts -- 1.0305 1.3979 1.4071 IR Inten -- 8.8812 3.8789 12.1148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.01 -0.26 0.08 -0.02 0.16 -0.13 0.06 -0.15 2 6 -0.04 0.09 0.03 0.03 -0.05 0.00 0.05 0.04 0.02 3 1 0.22 -0.20 0.19 -0.08 0.09 -0.09 0.06 -0.12 0.13 4 1 -0.19 0.02 -0.28 0.10 0.01 0.12 0.04 -0.14 0.07 5 6 0.03 -0.04 0.04 -0.01 0.07 -0.02 0.00 0.00 -0.07 6 6 -0.05 -0.07 0.00 -0.07 0.09 -0.07 -0.10 0.00 -0.12 7 1 0.05 0.10 -0.12 -0.41 0.17 -0.08 0.29 0.02 -0.19 8 1 -0.19 0.05 0.19 0.07 0.02 -0.13 -0.25 0.11 0.04 9 6 0.08 0.06 -0.02 0.17 -0.09 0.00 0.01 0.00 0.15 10 1 -0.06 -0.09 0.08 0.26 -0.03 -0.04 0.27 -0.23 0.25 11 1 0.20 -0.03 -0.19 0.49 -0.16 0.15 0.07 -0.07 -0.03 12 6 -0.06 -0.08 0.03 -0.13 -0.01 0.09 0.00 0.02 -0.12 13 1 -0.24 -0.14 0.07 -0.33 -0.08 0.13 0.32 -0.19 -0.03 14 1 -0.06 -0.10 0.01 -0.08 0.00 0.04 -0.06 0.24 0.15 15 6 0.06 -0.02 -0.06 -0.01 -0.03 0.02 0.04 -0.02 0.06 16 1 -0.17 -0.17 0.10 -0.04 -0.02 0.01 0.00 0.17 -0.10 17 1 -0.08 0.07 0.09 -0.06 -0.08 0.03 -0.17 -0.28 0.05 18 1 0.13 0.35 -0.06 -0.02 0.01 -0.03 -0.02 0.07 -0.14 19 8 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.03 0.03 20 1 -0.04 0.27 0.17 0.01 -0.25 -0.16 0.00 -0.13 -0.07 21 8 0.00 0.05 -0.02 0.01 0.03 -0.02 -0.01 -0.04 0.03 22 8 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1139.0920 1195.4510 1236.8915 Red. masses -- 1.7360 1.8872 2.7292 Frc consts -- 1.3271 1.5890 2.4601 IR Inten -- 33.6413 15.1423 1.6267 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.05 0.07 -0.10 0.05 -0.16 0.08 -0.03 0.16 2 6 0.02 -0.02 0.05 0.03 0.05 0.02 -0.02 -0.05 -0.02 3 1 0.10 -0.05 0.06 0.07 -0.14 0.15 -0.06 0.13 -0.14 4 1 0.02 0.00 0.03 -0.02 -0.12 0.00 0.04 0.12 0.03 5 6 -0.05 0.11 -0.09 -0.06 -0.09 -0.06 0.07 0.12 0.07 6 6 0.00 -0.08 0.07 0.00 0.02 0.02 -0.04 -0.05 -0.05 7 1 0.12 0.01 0.00 0.29 -0.18 0.11 -0.03 0.13 -0.16 8 1 0.20 -0.12 0.20 -0.30 0.10 -0.12 0.18 -0.07 0.17 9 6 -0.03 0.09 -0.06 0.02 -0.08 -0.08 -0.01 0.08 0.06 10 1 -0.21 0.03 -0.01 0.39 -0.02 -0.14 0.10 -0.20 0.21 11 1 0.06 0.03 -0.17 -0.28 0.08 0.13 0.15 -0.02 -0.09 12 6 0.04 -0.04 0.01 -0.04 0.02 0.14 -0.01 -0.07 0.01 13 1 -0.11 0.00 0.00 0.07 0.45 -0.06 0.43 0.36 -0.19 14 1 -0.02 -0.17 -0.03 -0.04 -0.18 -0.04 -0.26 -0.21 0.16 15 6 0.05 -0.05 0.04 0.04 0.02 0.02 -0.03 -0.02 -0.02 16 1 -0.13 0.02 -0.02 0.01 0.13 -0.07 -0.03 -0.14 0.08 17 1 -0.22 -0.26 0.11 -0.06 -0.09 0.02 0.01 0.06 0.01 18 1 0.03 0.16 -0.14 0.01 0.08 -0.09 0.00 -0.05 0.08 19 8 -0.02 0.05 0.01 0.00 0.04 0.02 0.00 -0.03 -0.02 20 1 0.07 -0.57 -0.39 0.00 -0.12 -0.06 -0.02 0.11 0.06 21 8 -0.01 0.02 -0.01 0.04 0.06 0.03 0.05 0.12 0.14 22 8 0.00 0.00 0.01 -0.03 -0.06 -0.08 -0.06 -0.10 -0.17 31 32 33 A A A Frequencies -- 1261.6350 1278.6441 1294.5496 Red. masses -- 2.5366 1.4477 1.9136 Frc consts -- 2.3789 1.3945 1.8895 IR Inten -- 42.6116 2.5465 39.1595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.17 0.13 -0.08 0.07 -0.03 -0.05 0.02 -0.08 2 6 0.07 -0.03 -0.08 0.05 0.02 -0.02 0.01 0.03 0.01 3 1 -0.30 0.04 -0.05 -0.07 -0.09 0.09 -0.01 -0.05 0.06 4 1 0.19 -0.10 0.26 0.06 -0.16 0.11 -0.03 -0.07 -0.04 5 6 -0.20 0.09 0.23 -0.13 -0.07 -0.01 -0.05 -0.07 -0.01 6 6 0.05 -0.04 -0.06 0.00 0.08 0.00 0.07 0.00 0.02 7 1 0.29 -0.05 -0.09 0.11 -0.10 0.10 -0.35 0.08 0.03 8 1 -0.02 0.02 0.03 0.43 -0.13 -0.12 -0.08 0.04 -0.05 9 6 0.02 -0.01 0.00 -0.05 0.01 0.00 0.05 -0.01 0.01 10 1 0.16 -0.04 0.00 -0.24 0.07 -0.01 -0.45 0.17 -0.04 11 1 -0.29 0.08 -0.04 0.56 -0.17 0.08 -0.06 0.01 -0.06 12 6 -0.03 0.02 0.00 0.03 -0.03 -0.02 -0.05 -0.02 -0.07 13 1 -0.03 -0.03 0.02 0.05 -0.01 -0.03 -0.15 -0.29 0.05 14 1 0.15 0.18 -0.06 -0.18 -0.20 0.07 0.34 0.50 -0.04 15 6 0.08 -0.03 -0.08 0.03 0.00 0.02 0.01 0.01 0.00 16 1 -0.23 -0.13 0.05 -0.01 0.13 -0.09 0.01 0.05 -0.03 17 1 -0.14 0.16 0.18 0.01 0.01 0.02 0.00 0.01 0.00 18 1 0.17 0.33 0.01 0.00 0.14 -0.12 0.01 0.05 -0.03 19 8 0.01 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.03 0.00 20 1 -0.01 -0.04 -0.04 -0.01 0.24 0.17 0.04 -0.17 -0.13 21 8 0.00 -0.02 -0.01 0.00 0.02 0.01 0.04 0.03 0.15 22 8 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.04 -0.11 34 35 36 A A A Frequencies -- 1334.0555 1355.4803 1369.4376 Red. masses -- 1.3676 1.2005 1.4406 Frc consts -- 1.4340 1.2996 1.5918 IR Inten -- 13.1413 1.5483 20.7514 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.04 0.11 0.05 -0.01 0.00 -0.15 0.03 -0.18 2 6 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.01 0.01 0.02 3 1 0.10 -0.04 -0.01 -0.01 -0.08 0.07 -0.13 0.13 -0.05 4 1 0.06 0.02 0.13 -0.01 -0.13 0.03 -0.09 0.02 -0.21 5 6 0.02 0.08 -0.07 -0.06 -0.05 -0.05 0.06 -0.09 0.08 6 6 -0.09 0.01 0.03 0.00 -0.04 -0.01 -0.02 0.01 -0.02 7 1 0.43 -0.12 0.04 -0.47 0.24 -0.13 0.03 -0.04 0.01 8 1 0.20 -0.10 0.03 0.48 -0.20 0.11 0.27 -0.08 0.07 9 6 -0.01 0.01 -0.06 0.03 0.05 0.01 -0.10 0.05 -0.02 10 1 0.19 -0.03 -0.07 0.28 -0.14 0.10 0.44 -0.14 0.03 11 1 0.02 0.01 -0.01 -0.37 0.14 -0.16 0.30 -0.08 -0.03 12 6 -0.02 -0.01 0.02 -0.02 0.01 0.02 0.00 -0.02 0.03 13 1 -0.24 -0.13 0.08 0.06 0.12 -0.03 -0.07 0.01 0.01 14 1 0.44 0.33 -0.18 0.05 0.06 -0.01 0.32 0.17 -0.14 15 6 0.00 -0.01 0.02 0.01 0.01 0.02 -0.04 -0.01 -0.01 16 1 -0.04 0.02 0.00 -0.01 0.09 -0.06 0.18 0.01 -0.04 17 1 -0.02 -0.07 0.00 0.02 -0.01 0.00 0.15 0.13 -0.06 18 1 -0.04 -0.07 -0.04 -0.02 0.01 -0.07 0.03 0.15 0.06 19 8 0.01 -0.04 0.01 0.01 0.00 0.01 -0.02 0.04 -0.01 20 1 -0.04 0.35 0.25 -0.02 0.15 0.11 0.02 -0.34 -0.23 21 8 0.01 0.00 0.05 0.00 -0.01 -0.02 0.00 -0.01 0.01 22 8 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1401.9142 1410.7143 1426.5034 Red. masses -- 1.3298 1.3663 1.4384 Frc consts -- 1.5398 1.6020 1.7245 IR Inten -- 6.6054 18.3740 18.8329 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 0.04 -0.19 0.01 -0.15 0.34 -0.03 0.25 2 6 -0.01 0.00 -0.01 0.03 -0.04 0.05 -0.08 0.07 -0.09 3 1 0.05 -0.05 0.02 -0.09 0.22 -0.12 0.25 -0.35 0.17 4 1 0.02 -0.01 0.05 -0.03 0.13 -0.18 0.08 -0.17 0.37 5 6 -0.01 0.01 -0.01 0.01 0.04 -0.03 0.06 -0.05 0.07 6 6 0.02 0.00 0.01 -0.04 0.00 0.02 -0.06 0.02 -0.01 7 1 -0.04 -0.02 0.04 0.15 0.02 -0.03 0.18 -0.01 -0.02 8 1 -0.10 0.05 0.00 0.05 -0.05 -0.05 0.20 -0.09 -0.04 9 6 0.02 0.03 0.00 0.07 -0.02 0.00 0.05 -0.01 0.00 10 1 -0.26 0.04 0.02 -0.25 0.06 -0.01 -0.17 0.01 0.02 11 1 0.24 -0.05 -0.02 -0.20 0.07 0.00 -0.14 0.06 0.03 12 6 -0.11 -0.07 0.05 -0.03 0.00 0.00 -0.01 0.01 -0.01 13 1 0.62 0.37 -0.19 0.13 0.05 -0.03 0.04 -0.02 0.00 14 1 0.38 0.23 -0.22 -0.02 0.00 0.00 -0.05 -0.03 0.01 15 6 0.01 0.01 0.00 -0.05 -0.11 0.04 -0.04 -0.02 -0.01 16 1 -0.04 -0.04 0.04 0.23 0.29 -0.32 0.27 0.03 -0.07 17 1 -0.04 -0.05 0.00 0.28 0.31 0.02 0.09 0.09 -0.03 18 1 -0.01 -0.05 -0.02 0.04 0.44 -0.04 0.08 0.22 0.16 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 20 1 0.01 0.00 -0.01 0.00 0.05 0.04 0.02 -0.22 -0.16 21 8 -0.01 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1429.7926 1477.2344 1485.7235 Red. masses -- 1.4384 1.0913 1.0694 Frc consts -- 1.7325 1.4031 1.3908 IR Inten -- 8.0620 0.6982 1.2652 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.01 -0.18 0.01 -0.08 -0.20 0.03 -0.14 -0.33 2 6 0.03 -0.01 0.03 -0.02 0.00 0.00 -0.03 0.00 0.02 3 1 -0.19 0.18 -0.08 0.24 0.12 -0.13 0.32 0.21 -0.20 4 1 -0.09 -0.01 -0.22 0.07 0.01 0.20 0.09 -0.02 0.26 5 6 0.02 -0.05 0.04 0.01 -0.01 0.02 -0.01 -0.02 0.01 6 6 -0.11 0.04 -0.01 -0.02 0.02 -0.05 0.01 0.00 -0.01 7 1 0.30 -0.08 0.02 -0.09 -0.37 0.23 -0.05 -0.03 0.02 8 1 0.42 -0.17 0.02 0.10 0.12 0.43 0.01 0.02 0.05 9 6 0.10 -0.02 -0.01 0.01 -0.02 0.04 0.00 0.02 -0.05 10 1 -0.31 0.02 0.02 0.08 0.34 -0.18 -0.13 -0.40 0.22 11 1 -0.25 0.11 0.04 -0.05 -0.10 -0.38 0.01 0.13 0.45 12 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 13 1 0.09 0.00 0.00 0.03 -0.01 0.01 -0.05 0.02 -0.01 14 1 -0.05 -0.02 0.00 -0.03 -0.04 -0.01 0.00 0.05 0.03 15 6 0.02 0.08 -0.03 0.01 -0.01 0.01 0.02 -0.01 -0.01 16 1 -0.07 -0.21 0.22 -0.19 0.08 -0.05 -0.17 0.13 -0.11 17 1 -0.19 -0.22 -0.04 0.06 0.14 0.05 -0.08 0.18 0.16 18 1 -0.01 -0.29 0.10 -0.05 -0.08 -0.12 0.00 -0.13 0.04 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.10 -0.08 0.01 -0.03 -0.03 0.00 -0.03 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1490.4054 1493.0205 1497.4497 Red. masses -- 1.0919 1.0850 1.0599 Frc consts -- 1.4290 1.4249 1.4003 IR Inten -- 6.9839 3.4767 5.0951 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.05 0.08 -0.08 0.12 0.22 -0.35 0.15 0.00 2 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.03 -0.01 3 1 -0.03 -0.06 0.04 -0.11 -0.15 0.12 0.38 -0.06 -0.04 4 1 0.01 0.06 -0.03 -0.01 0.10 -0.11 0.18 0.48 0.18 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.02 6 6 -0.01 0.01 -0.02 0.01 0.01 -0.05 -0.01 -0.01 0.02 7 1 -0.01 -0.15 0.09 -0.15 -0.34 0.22 0.05 0.19 -0.12 8 1 0.01 0.06 0.16 0.02 0.15 0.42 0.05 -0.10 -0.21 9 6 0.01 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 0.01 10 1 -0.08 -0.03 0.02 -0.09 -0.26 0.14 0.01 0.02 0.00 11 1 -0.01 0.02 0.06 -0.06 0.11 0.29 -0.03 0.00 -0.03 12 6 0.04 -0.06 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 13 1 -0.37 0.49 -0.25 0.11 -0.20 0.10 0.02 -0.02 0.01 14 1 -0.08 0.41 0.50 0.02 -0.14 -0.18 0.00 -0.02 -0.01 15 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.02 0.02 16 1 0.06 -0.06 0.06 0.07 -0.09 0.09 -0.12 -0.12 0.14 17 1 0.07 -0.08 -0.09 0.18 -0.12 -0.19 0.25 -0.08 -0.21 18 1 -0.02 0.07 -0.06 -0.05 0.13 -0.18 -0.12 0.03 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.04 21 8 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1505.4101 1519.0458 3040.3412 Red. masses -- 1.0805 1.0567 1.0594 Frc consts -- 1.4427 1.4367 5.7700 IR Inten -- 3.6664 7.3925 13.7189 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.06 -0.23 -0.33 0.23 0.24 0.02 0.04 -0.01 2 6 0.00 -0.02 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 3 1 0.23 0.16 -0.15 0.10 -0.21 0.12 -0.01 -0.04 -0.05 4 1 0.09 0.06 0.17 0.08 0.43 -0.07 -0.04 0.01 0.02 5 6 -0.06 0.01 -0.02 0.01 -0.03 -0.03 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.06 7 1 -0.09 -0.04 0.03 -0.06 -0.07 0.05 0.09 0.44 0.65 8 1 -0.01 0.03 0.07 0.07 0.01 0.09 -0.15 -0.37 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.04 0.03 -0.02 0.01 0.00 0.00 -0.02 -0.11 -0.18 11 1 0.01 -0.02 -0.05 0.02 -0.01 -0.02 0.04 0.12 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 -0.02 -0.03 0.01 0.00 0.00 0.01 -0.01 0.02 15 6 -0.03 0.02 -0.02 0.01 -0.01 -0.03 0.00 0.02 0.00 16 1 0.54 -0.19 0.13 0.04 0.18 -0.19 -0.01 -0.14 -0.17 17 1 -0.18 -0.38 -0.12 -0.34 0.15 0.31 0.12 -0.09 0.16 18 1 0.16 0.28 0.33 0.12 -0.16 0.39 -0.16 0.04 0.06 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.10 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3044.8081 3054.7337 3055.7036 Red. masses -- 1.0396 1.0582 1.0374 Frc consts -- 5.6786 5.8179 5.7072 IR Inten -- 13.1979 16.9024 22.2477 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.11 -0.04 0.05 0.10 -0.03 -0.23 -0.46 0.15 2 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.02 -0.03 3 1 -0.02 -0.09 -0.12 -0.02 -0.08 -0.10 0.07 0.33 0.45 4 1 -0.11 0.02 0.05 -0.10 0.02 0.04 0.48 -0.10 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.04 0.17 0.25 0.02 0.09 0.14 0.02 0.10 0.15 8 1 -0.05 -0.13 0.04 -0.02 -0.05 0.01 -0.03 -0.07 0.02 9 6 0.00 0.01 0.00 0.01 0.02 -0.06 0.00 0.01 -0.01 10 1 0.00 0.00 0.00 0.07 0.36 0.59 0.01 0.06 0.10 11 1 -0.02 -0.07 0.02 -0.20 -0.58 0.13 -0.05 -0.14 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 0.05 -0.06 -0.01 0.01 -0.01 15 6 -0.01 -0.04 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.03 0.34 0.40 -0.01 -0.09 -0.10 0.00 0.05 0.06 17 1 -0.32 0.24 -0.44 0.04 -0.03 0.06 -0.06 0.05 -0.09 18 1 0.40 -0.09 -0.14 -0.09 0.02 0.03 0.07 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3077.9021 3091.0149 3108.4593 Red. masses -- 1.0628 1.0943 1.1016 Frc consts -- 5.9320 6.1601 6.2717 IR Inten -- 15.8617 4.0939 30.2620 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.06 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.04 -0.05 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.06 0.00 -0.02 -0.06 -0.01 7 1 0.01 0.02 0.04 0.03 0.15 0.23 0.04 0.18 0.29 8 1 0.05 0.12 -0.04 0.24 0.59 -0.19 0.20 0.51 -0.16 9 6 0.01 0.03 0.02 0.01 0.05 0.02 -0.02 -0.06 -0.02 10 1 -0.02 -0.13 -0.23 -0.03 -0.20 -0.35 0.04 0.21 0.38 11 1 -0.06 -0.18 0.05 -0.14 -0.40 0.10 0.17 0.49 -0.13 12 6 0.03 -0.05 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 13 1 0.03 0.28 0.64 -0.01 -0.08 -0.19 0.00 0.02 0.06 14 1 -0.38 0.31 -0.37 0.16 -0.13 0.15 -0.10 0.08 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 16 1 0.00 -0.02 -0.02 0.00 -0.05 -0.06 0.00 0.06 0.07 17 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 -0.05 0.09 18 1 -0.02 0.00 0.01 -0.02 0.00 0.01 0.09 -0.02 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3115.5647 3131.0958 3135.6720 Red. masses -- 1.1010 1.1026 1.1025 Frc consts -- 6.2968 6.3689 6.3870 IR Inten -- 27.1974 5.4900 29.9077 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 0.01 0.02 0.04 -0.02 0.27 0.54 -0.19 2 6 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.02 -0.08 -0.03 3 1 0.00 -0.02 -0.03 0.05 0.21 0.28 0.08 0.39 0.54 4 1 0.02 0.00 -0.01 -0.30 0.06 0.13 -0.07 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.05 8 1 -0.02 -0.05 0.02 -0.01 -0.02 0.00 0.03 0.07 -0.02 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.04 -0.07 0.00 0.00 -0.01 0.00 0.01 0.02 11 1 -0.05 -0.16 0.04 -0.01 -0.02 0.01 0.01 0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 15 6 -0.05 -0.01 -0.08 -0.06 0.04 0.04 0.02 -0.02 -0.02 16 1 0.02 0.42 0.46 -0.03 -0.27 -0.31 0.02 0.14 0.16 17 1 0.38 -0.30 0.53 0.08 -0.06 0.13 0.00 0.00 -0.02 18 1 0.19 -0.04 -0.09 0.69 -0.14 -0.24 -0.25 0.05 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.1208 3141.2978 3894.0632 Red. masses -- 1.1026 1.1099 1.0661 Frc consts -- 6.3974 6.4528 9.5248 IR Inten -- 34.7816 13.5184 15.1886 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.44 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.13 -0.17 0.00 0.02 0.02 0.00 0.00 0.00 4 1 0.67 -0.15 -0.30 -0.03 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.06 0.10 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.01 -0.09 0.00 0.00 0.00 13 1 0.00 0.01 0.03 0.02 0.28 0.62 0.00 0.00 0.00 14 1 0.02 -0.02 0.02 0.45 -0.37 0.42 0.00 0.00 0.00 15 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.12 -0.13 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.03 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.05 -0.10 -0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.43 -0.77 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 594.131032395.024842496.68529 X 0.99993 -0.00864 0.00842 Y 0.00976 0.98956 -0.14380 Z -0.00709 0.14387 0.98957 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14578 0.03616 0.03469 Rotational constants (GHZ): 3.03761 0.75354 0.72285 Zero-point vibrational energy 500944.3 (Joules/Mol) 119.72855 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.65 83.26 147.43 210.33 277.01 (Kelvin) 323.30 356.00 389.60 407.53 506.84 517.71 593.86 616.58 684.78 772.65 827.18 1078.61 1145.60 1250.58 1291.63 1359.79 1375.74 1398.55 1455.33 1490.39 1554.99 1594.53 1638.90 1719.99 1779.61 1815.21 1839.68 1862.57 1919.41 1950.23 1970.31 2017.04 2029.70 2052.42 2057.15 2125.41 2137.62 2144.36 2148.12 2154.49 2165.95 2185.57 4374.37 4380.79 4395.08 4396.47 4428.41 4447.28 4472.37 4482.60 4504.94 4511.53 4515.05 4519.62 5602.68 Zero-point correction= 0.190800 (Hartree/Particle) Thermal correction to Energy= 0.201812 Thermal correction to Enthalpy= 0.202756 Thermal correction to Gibbs Free Energy= 0.153022 Sum of electronic and zero-point Energies= -461.854172 Sum of electronic and thermal Energies= -461.843160 Sum of electronic and thermal Enthalpies= -461.842216 Sum of electronic and thermal Free Energies= -461.891950 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.639 39.575 104.675 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.653 Vibrational 124.861 33.613 33.074 Vibration 1 0.594 1.983 5.762 Vibration 2 0.596 1.974 4.529 Vibration 3 0.605 1.947 3.407 Vibration 4 0.617 1.907 2.721 Vibration 5 0.635 1.850 2.203 Vibration 6 0.649 1.803 1.921 Vibration 7 0.661 1.767 1.749 Vibration 8 0.674 1.727 1.591 Vibration 9 0.682 1.705 1.514 Vibration 10 0.729 1.571 1.156 Vibration 11 0.734 1.555 1.123 Vibration 12 0.777 1.443 0.917 Vibration 13 0.790 1.408 0.863 Vibration 14 0.833 1.303 0.721 Vibration 15 0.892 1.168 0.572 Vibration 16 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.412134D-70 -70.384961 -162.067363 Total V=0 0.237998D+18 17.376573 40.011037 Vib (Bot) 0.506090D-84 -84.295772 -194.098188 Vib (Bot) 1 0.667161D+01 0.824231 1.897862 Vib (Bot) 2 0.356938D+01 0.552593 1.272393 Vib (Bot) 3 0.200181D+01 0.301423 0.694052 Vib (Bot) 4 0.138857D+01 0.142569 0.328278 Vib (Bot) 5 0.103856D+01 0.016431 0.037835 Vib (Bot) 6 0.878525D+00 -0.056246 -0.129511 Vib (Bot) 7 0.789751D+00 -0.102510 -0.236037 Vib (Bot) 8 0.713418D+00 -0.146656 -0.337688 Vib (Bot) 9 0.677605D+00 -0.169024 -0.389191 Vib (Bot) 10 0.522968D+00 -0.281525 -0.648236 Vib (Bot) 11 0.509448D+00 -0.292900 -0.674428 Vib (Bot) 12 0.427750D+00 -0.368810 -0.849217 Vib (Bot) 13 0.407039D+00 -0.390364 -0.898846 Vib (Bot) 14 0.352618D+00 -0.452695 -1.042369 Vib (Bot) 15 0.295860D+00 -0.528913 -1.217868 Vib (Bot) 16 0.266398D+00 -0.574469 -1.322763 Vib (V=0) 0.292255D+04 3.465762 7.980212 Vib (V=0) 1 0.719032D+01 0.856748 1.972736 Vib (V=0) 2 0.410423D+01 0.613232 1.412019 Vib (V=0) 3 0.256331D+01 0.408801 0.941299 Vib (V=0) 4 0.197585D+01 0.295754 0.681000 Vib (V=0) 5 0.165265D+01 0.218181 0.502381 Vib (V=0) 6 0.151084D+01 0.179220 0.412669 Vib (V=0) 7 0.143472D+01 0.156768 0.360972 Vib (V=0) 8 0.137119D+01 0.137096 0.315676 Vib (V=0) 9 0.134211D+01 0.127788 0.294242 Vib (V=0) 10 0.122353D+01 0.087614 0.201740 Vib (V=0) 11 0.121382D+01 0.084154 0.193771 Vib (V=0) 12 0.115800D+01 0.063710 0.146698 Vib (V=0) 13 0.114473D+01 0.058704 0.135171 Vib (V=0) 14 0.111183D+01 0.046040 0.106010 Vib (V=0) 15 0.108098D+01 0.033816 0.077864 Vib (V=0) 16 0.106654D+01 0.027977 0.064420 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.674721D+06 5.829124 13.422055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001063 -0.000003196 0.000002067 2 6 -0.000002153 -0.000002256 -0.000007598 3 1 -0.000000365 0.000002827 0.000002638 4 1 0.000003664 0.000000130 0.000000842 5 6 -0.000006384 0.000012013 0.000008519 6 6 0.000007180 -0.000004636 -0.000006066 7 1 -0.000001800 0.000001404 0.000006070 8 1 -0.000002703 -0.000002565 0.000003266 9 6 -0.000003654 -0.000003762 0.000002067 10 1 0.000000616 -0.000003696 -0.000006211 11 1 0.000002530 0.000002020 -0.000002135 12 6 -0.000007225 0.000013694 0.000004867 13 1 -0.000003860 -0.000002648 0.000000377 14 1 -0.000001603 -0.000001034 -0.000006446 15 6 0.000001912 -0.000001294 0.000001259 16 1 0.000001337 0.000005214 0.000001993 17 1 0.000000288 0.000003234 -0.000002486 18 1 0.000003382 0.000001440 -0.000001623 19 8 0.000006171 -0.000015185 -0.000001087 20 1 -0.000002365 0.000004357 -0.000003506 21 8 -0.000003996 -0.000031071 -0.000032472 22 8 0.000010091 0.000025009 0.000035665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035665 RMS 0.000009038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044913 RMS 0.000005391 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00186 0.00270 0.00309 0.00342 Eigenvalues --- 0.00419 0.00461 0.03318 0.03748 0.03791 Eigenvalues --- 0.03904 0.04362 0.04442 0.04504 0.04564 Eigenvalues --- 0.04572 0.04635 0.05789 0.06569 0.06922 Eigenvalues --- 0.07395 0.07678 0.09338 0.10113 0.12096 Eigenvalues --- 0.12317 0.12552 0.12857 0.12903 0.13816 Eigenvalues --- 0.14379 0.14948 0.15963 0.18116 0.18657 Eigenvalues --- 0.19826 0.22414 0.23070 0.26062 0.27460 Eigenvalues --- 0.28418 0.29604 0.30841 0.32344 0.33067 Eigenvalues --- 0.33109 0.33568 0.33766 0.33961 0.34076 Eigenvalues --- 0.34196 0.34214 0.34354 0.34669 0.34733 Eigenvalues --- 0.34785 0.35228 0.37305 0.53757 0.54586 Angle between quadratic step and forces= 80.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046615 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00000 0.00000 0.00001 0.00001 2.05912 R2 2.05997 0.00000 0.00000 0.00001 0.00001 2.05998 R3 2.05861 0.00000 0.00000 0.00001 0.00001 2.05862 R4 2.87599 0.00000 0.00000 0.00000 0.00000 2.87599 R5 2.90540 0.00000 0.00000 -0.00001 -0.00001 2.90539 R6 2.88623 0.00001 0.00000 0.00002 0.00002 2.88626 R7 2.69620 0.00001 0.00000 0.00005 0.00005 2.69625 R8 2.06722 0.00001 0.00000 0.00002 0.00002 2.06724 R9 2.06229 0.00000 0.00000 0.00001 0.00001 2.06230 R10 2.88033 0.00001 0.00000 0.00002 0.00002 2.88035 R11 2.06436 0.00001 0.00000 0.00002 0.00002 2.06438 R12 2.06353 0.00000 0.00000 0.00001 0.00001 2.06354 R13 2.86233 0.00001 0.00000 0.00003 0.00003 2.86236 R14 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R16 2.73611 0.00000 0.00000 0.00003 0.00003 2.73614 R17 2.06162 0.00000 0.00000 0.00001 0.00001 2.06163 R18 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 R19 2.05856 0.00000 0.00000 0.00001 0.00001 2.05858 R20 1.80970 0.00001 0.00000 0.00001 0.00001 1.80972 R21 2.45932 -0.00004 0.00000 -0.00009 -0.00009 2.45923 A1 1.89696 0.00000 0.00000 -0.00001 -0.00001 1.89695 A2 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A3 1.92396 0.00000 0.00000 0.00000 0.00000 1.92395 A4 1.89750 0.00000 0.00000 -0.00001 -0.00001 1.89749 A5 1.93216 0.00000 0.00000 -0.00001 -0.00001 1.93215 A6 1.92129 0.00000 0.00000 0.00003 0.00003 1.92131 A7 1.90584 0.00000 0.00000 -0.00001 -0.00001 1.90583 A8 1.92446 0.00000 0.00000 -0.00001 -0.00001 1.92445 A9 1.83349 0.00000 0.00000 -0.00003 -0.00003 1.83346 A10 1.95496 0.00000 0.00000 0.00004 0.00004 1.95500 A11 1.92474 0.00000 0.00000 0.00001 0.00001 1.92475 A12 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A13 1.89303 0.00000 0.00000 0.00000 0.00000 1.89303 A14 1.87314 0.00000 0.00000 0.00004 0.00004 1.87318 A15 2.01465 0.00000 0.00000 0.00002 0.00002 2.01467 A16 1.86808 0.00000 0.00000 -0.00004 -0.00004 1.86804 A17 1.90298 0.00000 0.00000 0.00001 0.00001 1.90298 A18 1.90655 0.00000 0.00000 -0.00003 -0.00003 1.90652 A19 1.93985 0.00000 0.00000 -0.00004 -0.00004 1.93981 A20 1.93404 0.00000 0.00000 0.00000 0.00000 1.93404 A21 1.97353 0.00000 0.00000 0.00001 0.00001 1.97354 A22 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A23 1.87649 0.00000 0.00000 0.00000 0.00000 1.87649 A24 1.86582 0.00000 0.00000 0.00003 0.00003 1.86584 A25 1.95397 0.00001 0.00000 0.00005 0.00005 1.95402 A26 1.95305 0.00000 0.00000 0.00000 0.00000 1.95304 A27 1.95227 -0.00001 0.00000 -0.00012 -0.00012 1.95215 A28 1.91757 0.00000 0.00000 0.00006 0.00006 1.91763 A29 1.81018 0.00000 0.00000 0.00003 0.00003 1.81021 A30 1.86992 0.00000 0.00000 -0.00001 -0.00001 1.86991 A31 1.93763 0.00000 0.00000 0.00002 0.00002 1.93765 A32 1.94547 0.00000 0.00000 0.00003 0.00003 1.94550 A33 1.91733 0.00000 0.00000 0.00000 0.00000 1.91732 A34 1.88387 0.00000 0.00000 -0.00002 -0.00002 1.88385 A35 1.89511 0.00000 0.00000 -0.00001 -0.00001 1.89509 A36 1.88277 0.00000 0.00000 -0.00002 -0.00002 1.88275 A37 1.90765 0.00000 0.00000 -0.00003 -0.00003 1.90762 A38 1.94562 -0.00001 0.00000 -0.00004 -0.00004 1.94559 D1 1.01325 0.00000 0.00000 0.00016 0.00016 1.01340 D2 -3.11489 0.00000 0.00000 0.00019 0.00019 -3.11470 D3 -1.05101 0.00000 0.00000 0.00017 0.00017 -1.05084 D4 -1.08622 0.00000 0.00000 0.00018 0.00018 -1.08605 D5 1.06882 0.00000 0.00000 0.00021 0.00021 1.06904 D6 3.13271 0.00000 0.00000 0.00019 0.00019 3.13290 D7 3.09856 0.00000 0.00000 0.00018 0.00018 3.09874 D8 -1.02958 0.00000 0.00000 0.00022 0.00022 -1.02936 D9 1.03431 0.00000 0.00000 0.00019 0.00019 1.03450 D10 1.00102 0.00000 0.00000 0.00037 0.00037 1.00139 D11 -1.01164 0.00000 0.00000 0.00040 0.00040 -1.01125 D12 3.14159 0.00000 0.00000 0.00039 0.00039 -3.14121 D13 -1.13584 0.00000 0.00000 0.00036 0.00036 -1.13548 D14 3.13469 0.00000 0.00000 0.00039 0.00039 3.13507 D15 1.00473 0.00000 0.00000 0.00038 0.00038 1.00511 D16 3.00724 0.00000 0.00000 0.00033 0.00033 3.00757 D17 0.99458 0.00000 0.00000 0.00036 0.00036 0.99494 D18 -1.13538 0.00000 0.00000 0.00035 0.00035 -1.13503 D19 -1.14671 0.00000 0.00000 0.00008 0.00008 -1.14663 D20 3.03557 0.00000 0.00000 0.00007 0.00007 3.03564 D21 0.94963 0.00000 0.00000 0.00008 0.00008 0.94971 D22 0.97951 0.00000 0.00000 0.00009 0.00009 0.97960 D23 -1.12139 0.00000 0.00000 0.00008 0.00008 -1.12131 D24 3.07585 0.00000 0.00000 0.00009 0.00009 3.07594 D25 3.12428 0.00000 0.00000 0.00013 0.00013 3.12440 D26 1.02338 0.00000 0.00000 0.00011 0.00011 1.02349 D27 -1.06257 0.00000 0.00000 0.00012 0.00012 -1.06245 D28 -3.01335 0.00000 0.00000 0.00023 0.00023 -3.01311 D29 1.21839 0.00000 0.00000 0.00026 0.00026 1.21865 D30 -0.94411 0.00000 0.00000 0.00021 0.00021 -0.94390 D31 0.95485 0.00000 0.00000 0.00045 0.00045 0.95530 D32 -1.12148 0.00000 0.00000 0.00047 0.00047 -1.12102 D33 3.06726 0.00000 0.00000 0.00043 0.00043 3.06769 D34 3.09012 0.00000 0.00000 0.00046 0.00046 3.09058 D35 1.01378 0.00000 0.00000 0.00048 0.00048 1.01426 D36 -1.08066 0.00000 0.00000 0.00044 0.00044 -1.08022 D37 -1.15711 0.00000 0.00000 0.00041 0.00041 -1.15671 D38 3.04974 0.00000 0.00000 0.00042 0.00042 3.05016 D39 0.95529 0.00000 0.00000 0.00038 0.00038 0.95568 D40 0.89862 0.00000 0.00000 0.00007 0.00007 0.89869 D41 3.06019 0.00000 0.00000 0.00019 0.00019 3.06037 D42 -1.12459 0.00000 0.00000 0.00008 0.00008 -1.12451 D43 3.04654 0.00000 0.00000 0.00003 0.00003 3.04657 D44 -1.07508 0.00000 0.00000 0.00014 0.00014 -1.07494 D45 1.02333 0.00000 0.00000 0.00004 0.00004 1.02336 D46 -1.23445 0.00000 0.00000 0.00005 0.00005 -1.23440 D47 0.92712 0.00000 0.00000 0.00016 0.00016 0.92728 D48 3.02552 0.00000 0.00000 0.00006 0.00006 3.02558 D49 -1.24172 0.00000 0.00000 -0.00085 -0.00085 -1.24257 D50 2.93251 0.00000 0.00000 -0.00086 -0.00086 2.93165 D51 0.90460 -0.00001 0.00000 -0.00093 -0.00093 0.90366 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.189353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE380\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\06-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M056\\0,2\H,2.0872441733,-1.7543348378,1.3366007887\C,2.5402316 259,-0.8141228974,1.0233878589\H,2.6812186359,-0.1845532087,1.90205406 37\H,3.515262257,-1.0311133908,0.5886936396\C,1.6547313956,-0.11854419 93,-0.0004628371\C,0.2656926967,0.1222960018,0.6130374003\H,0.38770715 85,0.7132878202,1.5254606873\H,-0.1303415994,-0.849608016,0.9122571206 \C,-0.7407068219,0.8159284655,-0.2975867712\H,-0.8502522917,0.28087705 28,-1.2436774039\H,-0.4124142501,1.8292645,-0.5379559384\C,-2.11811503 92,0.9343820137,0.321256601\H,-2.0807437515,1.3748962024,1.3174752154\ H,-2.7993320008,1.5033383289,-0.309681885\C,2.3070567956,1.1808712385, -0.4681444316\H,2.3723338707,1.9017842198,0.34807865\H,1.741421253,1.6 422703882,-1.2797858968\H,3.312980908,0.9789883595,-0.8342508818\O,1.5 61555977,-1.0328670121,-1.0917920273\H,1.1099875,-0.6089672773,-1.8222 000322\O,-2.7233142703,-0.362342141,0.5417599357\O,-3.0711652223,-0.92 2770611,-0.5801148561\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0449 718\S2=0.754575\S2-1=0.\S2A=0.750014\RMSD=9.722e-10\RMSF=9.038e-06\Zer oPoint=0.1907996\Thermal=0.2018118\Dipole=0.4151651,1.4561936,0.265472 1\DipoleDeriv=0.0260253,-0.0908302,0.0284046,-0.0465231,-0.0753151,0.0 776767,0.0011359,0.047505,0.0404,-0.0250036,0.0272244,-0.0707889,0.052 0599,0.0260774,0.0835156,-0.0151119,0.0268985,0.01229,0.067648,0.00826 27,-0.0063207,-0.0178948,-0.0149023,-0.115543,-0.0327008,-0.0705475,-0 .0576272,-0.1229937,0.0499436,0.0309874,0.0380057,0.0613369,0.0115791, 0.08631,-0.0122339,0.0265926,0.4565881,0.0428977,0.0285894,0.0333234,0 .5063115,0.1547418,-0.0638266,0.1840389,0.57684,-0.0737412,0.0479128,0 .0717298,-0.0147726,0.0479227,0.0289598,0.0554927,0.034459,0.0456994,0 .0243551,0.0055742,-0.0243811,0.0117382,-0.0095497,-0.1114883,-0.02820 84,-0.0757414,-0.0985412,0.0178907,-0.0382934,0.0238203,-0.0476492,-0. 0763496,0.0634939,0.0028833,0.0387917,0.0348528,-0.0347276,0.0357461,0 .040707,0.0118673,0.0559607,-0.0326933,0.0813664,-0.0161408,0.0325319, 0.0337896,0.0079511,-0.0061583,0.0283785,0.029299,-0.0724677,-0.003465 ,-0.0350323,-0.0768521,0.0142375,-0.0679381,-0.0021561,-0.0261042,-0.0 998637,0.055749,-0.0001786,0.0479739,0.0515313,0.4500084,0.0712387,-0. 0166935,0.1689726,0.4507579,0.0589849,-0.0593019,0.016723,0.2946718,0. 0450935,-0.0324149,-0.0093545,-0.0440052,0.0090715,-0.0294568,0.035681 9,-0.0725809,-0.0778774,-0.0888722,0.0613735,-0.0547055,-0.0162489,-0. 0197689,-0.0062498,-0.0548492,0.0746269,0.027461,-0.0172053,-0.0670157 ,0.018059,-0.0684436,-0.0907602,0.0025953,0.0590567,0.0872349,0.032459 6,0.0731775,-0.0024752,0.0082668,-0.0192515,-0.0298524,-0.0706758,-0.0 144267,-0.119037,-0.0543674,0.009222,0.0504515,-0.1092464,0.0304898,-0 .0036835,0.0560989,-0.0998375,0.0781309,-0.06137,-0.1250618,-0.0020531 ,0.0661455,0.0563031,0.0531757,-0.0193687,0.0573342,0.0020656,0.051595 3,-0.556454,-0.0849784,0.0438041,-0.058417,-0.5795968,-0.2600462,0.077 9284,-0.282462,-0.73008,0.2881021,0.0486592,-0.0984817,0.0573635,0.196 2065,0.0875006,-0.0953166,0.0699645,0.2293731,-0.2694571,-0.0551533,-0 .0274387,-0.1262181,-0.25839,-0.1000504,-0.0789329,-0.098305,-0.374402 6,-0.192621,-0.0160832,0.0652116,-0.0029738,-0.1780874,0.1371445,0.088 9664,0.0736679,0.074819\Polar=98.2191689,1.7658324,85.257053,3.2770136 ,1.4725051,83.3744792\PG=C01 [X(C6H13O3)]\NImag=0\\0.10258564,0.105945 91,0.26699650,-0.03345620,-0.07358182,0.07109067,-0.09677081,-0.097289 71,0.03159719,0.55368623,-0.09962565,-0.24631416,0.06368182,0.02930244 ,0.56687758,0.03273598,0.06561905,-0.06820430,-0.04233514,0.03540631,0 .54421094,-0.00235331,-0.00685351,-0.01167789,-0.05193711,-0.01784164, -0.02660905,0.05259429,-0.00191007,-0.01424661,-0.02285457,-0.01953925 ,-0.13903886,-0.12617994,0.01969960,0.14809008,0.00106719,0.00592500,0 .00901895,-0.02838396,-0.12290813,-0.21955852,0.03158126,0.13673088,0. 23854935,-0.01096549,0.00331420,0.00470302,-0.26121846,0.04644952,0.09 721247,0.00586002,-0.00125201,-0.00256187,0.28366354,-0.02530206,0.006 95948,0.01160645,0.04583196,-0.05747958,-0.02017896,0.01710659,-0.0038 7975,-0.00627966,-0.05286200,0.05960694,0.00676845,-0.00237076,-0.0040 6750,0.10032277,-0.02175022,-0.09245811,0.02314101,-0.00328782,-0.0095 3189,-0.10618204,0.02088782,0.09753261,0.00741600,-0.00762919,0.010547 24,-0.11823975,0.03627803,-0.03886946,-0.00206215,0.00070742,0.0015140 8,-0.01928761,0.01414317,-0.02134190,0.50513471,0.01785413,-0.01526264 ,0.02032963,0.03129863,-0.10640118,0.03437112,-0.01335011,0.00779479,- 0.01567862,0.00366114,-0.00473183,0.00484220,-0.00647609,0.50306605,-0 .00538900,0.00328447,-0.00741166,-0.04477967,0.04502648,-0.12010107,-0 .01187116,0.01118567,-0.01471339,0.00961928,-0.00738181,0.00798223,0.0 1464638,-0.03288683,0.50930156,0.00119626,-0.00118185,0.00127250,-0.02 805869,0.00709493,0.00420972,0.00013809,-0.00010649,0.00086822,-0.0015 4088,0.00114242,-0.00188276,-0.15680707,0.01005865,0.03031574,0.476738 71,0.00103639,0.00014362,-0.00050938,0.01838383,-0.00316907,-0.0033130 7,-0.00057014,0.00002932,-0.00067660,0.00196420,-0.00148807,0.00149765 ,0.00403877,-0.07728820,0.00386783,0.04222927,0.58789384,-0.00038494,- 0.00032117,0.00024609,-0.01997565,0.00446264,0.01064665,-0.00027485,-0 .00011703,0.00005880,-0.00421354,0.00248906,-0.00316453,0.02809283,0.0 0327681,-0.08928335,0.00953275,0.01954275,0.54195813,-0.00003971,0.000 01831,-0.00009236,0.00061679,0.00032621,0.00032026,-0.00087419,0.00030 580,-0.00029938,0.00030016,-0.00026212,-0.00004659,0.00593168,0.015296 07,0.02138191,-0.05204346,-0.01760983,-0.02338240,0.05879746,-0.000004 14,-0.00007674,-0.00015799,-0.00016557,-0.00019120,-0.00028371,0.00066 638,0.00022155,0.00030012,-0.00004017,0.00006296,0.00032845,-0.0031535 5,-0.00415926,-0.00264898,-0.01591436,-0.12558645,-0.11638593,0.014330 22,0.13421738,0.00011670,0.00009895,0.00001086,-0.00123642,0.00023437, 0.00013162,-0.00001549,0.00018647,0.00074462,0.00007915,0.00033253,0.0 0015854,-0.00441857,-0.00805733,-0.01170707,-0.02218977,-0.11551788,-0 .22166699,0.02843637,0.12689299,0.24375343,-0.00064668,0.00103127,-0.0 0044097,0.00074854,-0.00162897,0.00052909,-0.00002349,0.00007535,0.000 04399,0.00046546,0.00030000,-0.00006736,-0.01468439,-0.02846369,0.0080 0512,-0.08156537,-0.08498393,0.02511212,-0.00164782,-0.00188948,0.0007 3349,0.09587380,0.00003758,0.00030128,-0.00019943,0.00064871,0.0006763 2,-0.00046627,-0.00001158,-0.00002270,0.00013093,0.00005545,0.00024440 ,-0.00006210,0.00182309,0.00181030,-0.00175471,-0.08594534,-0.25829709 ,0.06200981,-0.00599014,-0.01442568,0.00468188,0.09000796,0.28008462,- 0.00022128,-0.00009395,0.00051130,-0.00125609,-0.00015463,0.00008534,- 0.00005899,-0.00015592,0.00002109,-0.00011842,-0.00005607,-0.00018117, 0.00777606,0.01345212,-0.00518648,0.02362980,0.06067019,-0.06744998,-0 .01037111,-0.02432223,0.00796964,-0.02582473,-0.07024182,0.07074026,0. 00011442,0.00030180,-0.00002149,-0.00391743,0.00035218,0.00331033,0.00 014944,-0.00027620,-0.00003096,-0.00060936,0.00089634,-0.00117795,-0.0 2267585,0.01466390,-0.01689143,-0.12148110,0.02980198,-0.04416368,-0.0 0450862,0.00319221,-0.00322905,0.00733252,-0.00350980,0.00690062,0.477 10489,-0.00016498,0.00037122,-0.00019944,-0.00015193,0.00007870,-0.000 21971,0.00015716,0.00011052,0.00033928,-0.00001547,0.00064619,0.000186 89,0.00551014,-0.00319587,-0.00025905,0.02914293,-0.10616859,0.0341883 7,-0.01165368,0.00835392,-0.01090737,0.02212139,-0.01376484,0.01988176 ,0.03215568,0.58395571,0.00000807,-0.00008162,-0.00008990,0.00348286,- 0.00060169,-0.00185758,0.00024851,0.00015542,0.00019723,0.00111479,-0. 00053412,0.00099962,0.00398305,-0.00583431,0.01511006,-0.03911022,0.03 091039,-0.12962416,-0.01939500,0.01519435,-0.01887486,-0.00645289,0.00 408124,-0.00600615,0.00076626,0.02342745,0.54676102,0.00002386,-0.0000 3028,-0.00002468,0.00006467,0.00010425,0.00014527,0.00014141,0.0000153 0,0.00018227,-0.00006409,0.00005880,0.00007628,0.00045902,-0.00138979, -0.00157432,-0.00267287,-0.01153051,-0.01874849,-0.00261877,0.00258356 ,-0.00250968,0.00073577,0.00007050,0.00073343,-0.04973229,-0.01410195, -0.02456241,0.05859117,0.00000114,-0.00002726,0.00004708,-0.00022632,- 0.00004394,0.00001585,-0.00008337,0.00001117,-0.00005836,-0.00002081,- 0.00001438,-0.00008248,0.00001852,0.00063314,-0.00071323,0.00040684,0. 00951716,0.01418316,0.00272755,-0.00068069,0.00235967,-0.00075908,0.00 053173,-0.00015150,-0.01085144,-0.11356316,-0.11069549,0.01013425,0.11 955834,0.00002605,-0.00003011,-0.00002666,-0.00016796,-0.00006624,0.00 004805,0.00006522,0.00007994,0.00015497,-0.00009035,0.00008038,0.00004 394,0.00082672,-0.00122206,-0.00177606,-0.00322734,-0.00943870,-0.0167 6741,-0.00228382,0.00225173,-0.00154106,0.00033602,0.00008541,0.000278 03,-0.02182797,-0.10931206,-0.23952444,0.02317760,0.12207288,0.2630564 6,0.00008868,-0.00016897,0.00010083,0.00000038,-0.00021763,-0.00005054 ,0.00000571,0.00001057,-0.00003629,-0.00007338,-0.00008421,0.00005576, 0.00120145,0.00050021,0.00031234,0.00791475,0.02195753,-0.00509600,0.0 0086759,-0.00072691,0.00053610,-0.00314421,0.00213925,-0.00288013,-0.0 7211136,-0.07395953,0.01756271,-0.00142617,-0.00117023,0.00032928,0.08 401098,-0.00002395,0.00017988,-0.00009779,0.00022737,0.00006167,-0.000 11981,-0.00002471,-0.00000767,0.00002466,0.00014372,-0.00000069,0.0000 0373,-0.00137235,-0.00065178,0.00063352,-0.00361014,-0.01369040,0.0032 7914,0.00018688,0.00097434,0.00015810,0.00222720,0.00020594,0.00204057 ,-0.07505861,-0.27169012,0.04972494,-0.00501081,-0.01424549,0.00383260 ,0.08119826,0.29524828,0.00000574,-0.00011858,0.00003355,0.00012129,0. 00007016,-0.00005516,-0.00001003,-0.00000309,-0.00003348,-0.00006151,- 0.00008547,0.00003697,0.00050562,-0.00039255,0.00028594,0.00649084,0.0 2015769,-0.00552888,0.00070053,-0.00021685,0.00036386,-0.00316678,0.00 182577,-0.00190985,0.01679543,0.05007035,-0.05937346,-0.00964385,-0.02 557483,0.00734516,-0.01881427,-0.05807830,0.06249489,-0.00002526,0.000 01018,0.00000228,-0.00067964,0.00004348,0.00043056,-0.00003104,0.00000 214,-0.00002031,-0.00009415,0.00013508,-0.00021520,-0.00061998,0.00133 397,-0.00342419,-0.02886060,0.00506450,0.00710124,0.00124733,-0.000547 85,0.00098998,0.00107677,-0.00069755,0.00070263,-0.17337684,0.02168068 ,0.04316881,0.00037680,-0.00126469,0.00116954,-0.00855472,0.00133471,0 .00507067,0.48628319,-0.00001548,-0.00005244,-0.00000389,0.00109993,0. 00003911,-0.00070724,-0.00004951,0.00002276,0.00001287,0.00032004,-0.0 0022144,0.00026245,0.00069393,-0.00241820,0.00332511,0.01669392,-0.000 95272,-0.00978459,-0.00134347,0.00059831,-0.00033020,0.00073221,-0.000 99517,0.00012591,0.02199918,-0.07783288,-0.00910619,0.01780419,-0.0023 7856,-0.00765206,-0.02897299,0.00039270,0.01410460,-0.06882514,0.45543 958,0.00006130,0.00004232,0.00001039,-0.00134916,0.00024287,0.00107823 ,0.00001435,-0.00008709,0.00001277,-0.00045416,0.00030040,-0.00035470, -0.00211364,0.00174350,-0.00559328,-0.01921837,-0.00005903,0.01172242, -0.00158822,0.00010410,0.00047569,0.00024690,0.00068451,0.00048777,0.0 4101355,-0.01320169,-0.10243047,0.03046714,-0.00261107,-0.01554656,0.0 0356872,-0.00063640,-0.00395145,0.06124642,0.02064126,0.64084175,-0.00 001127,0.00000996,0.00000606,0.00004517,0.00000397,-0.00006651,-0.0000 2943,-0.00000684,-0.00003317,0.00004061,-0.00002348,0.00000704,-0.0001 3536,0.00006327,0.00056173,0.00238433,0.00010171,0.00128742,-0.0004645 9,-0.00031786,-0.00079782,-0.00005114,0.00012118,-0.00014647,0.0008007 7,0.01390657,0.02844767,-0.00566251,0.00033757,0.00254377,0.00099170,- 0.00047025,-0.00072898,-0.04990011,-0.00138656,-0.00654435,0.05523563, 0.00000753,-0.00001124,-0.00000565,-0.00000993,-0.00001527,0.00001082, 0.00001539,0.00000825,0.00000300,-0.00001976,0.00000699,0.00001029,0.0 0017514,-0.00001588,0.00001592,-0.00041016,-0.00016365,-0.00029319,0.0 0032496,0.00000989,0.00004111,-0.00008364,-0.00008113,-0.00008235,0.00 072549,0.00144978,-0.00181377,-0.00046413,0.00077661,-0.00037965,0.000 42708,0.00010180,-0.00024468,0.00005025,-0.08967778,-0.08468605,0.0085 9913,0.10352445,-0.00000582,-0.00000263,-0.00000466,0.00002676,-0.0000 1323,-0.00003126,0.00000160,0.00000923,0.00001274,0.00001085,-0.000010 07,0.00000491,0.00015738,-0.00001737,-0.00011822,-0.00134241,0.0007678 3,0.00110522,0.00070551,-0.00034678,0.00055574,0.00014909,-0.00010370, 0.00001788,-0.00027246,-0.00499055,-0.01151271,0.00244641,0.00047035,0 .00000563,0.00031900,0.00026135,-0.00003573,-0.01232396,-0.09845313,-0 .27852499,0.00858947,0.10552470,0.29488949,0.00003857,-0.00000489,0.00 000590,-0.00057286,0.00002498,0.00047266,0.00002569,-0.00002477,-0.000 00337,-0.00020099,0.00012297,-0.00013958,-0.00006610,0.00061133,-0.002 22154,-0.00463524,-0.00040080,0.00507779,0.00024673,-0.00026612,0.0001 1510,0.00026376,-0.00001195,0.00011409,-0.01799238,0.01430717,-0.01850 630,0.00116664,0.00027360,0.00026678,0.00045132,-0.00054119,-0.0002409 1,-0.15847284,0.09086418,-0.10340751,0.00054491,-0.00002085,0.00075893 ,0.17031717,0.00000165,-0.00000284,-0.00000055,-0.00001969,-0.00001893 ,-0.00000367,0.00000781,0.00000456,0.00000218,-0.00001937,-0.00000237, 0.00000462,0.00007369,0.00010074,0.00001244,-0.00026345,0.00102338,-0. 00001125,0.00022178,-0.00003884,0.00027210,-0.00017009,0.00006138,-0.0 0011320,0.00207450,0.00039423,0.00085982,-0.00008571,-0.00012437,0.000 47373,0.00003461,0.00063382,-0.00020016,0.08562974,-0.11334895,0.07121 437,-0.00818775,0.00951786,-0.00721102,-0.08968492,0.13288087,-0.00000 686,-0.00000532,-0.00000468,0.00023789,-0.00004405,-0.00017595,-0.0000 0415,0.00001433,-0.00000680,0.00006826,-0.00004879,0.00006000,0.000568 78,-0.00024770,0.00080929,0.00213149,0.00002406,-0.00154536,0.00022385 ,0.00010869,0.00025132,0.00001371,-0.00009471,-0.00008078,0.01119478,- 0.00878842,0.00984469,-0.00061973,-0.00022790,0.00062589,-0.00109244,0 .00014679,0.00069410,-0.10138958,0.08058234,-0.14499023,-0.01710431,0. 01485420,-0.01368545,0.10540939,-0.08969224,0.15021653,-0.00205988,0.0 0301961,-0.00319191,0.00838206,0.01626101,-0.00540393,0.00030699,-0.00 012453,0.00043786,0.00058610,0.00095253,-0.00070838,-0.10139073,-0.037 06026,0.01613335,-0.01802827,-0.02760057,0.01327325,0.00068950,-0.0001 3295,-0.00049738,-0.00528444,0.00082133,0.00216350,0.00005608,-0.00053 294,0.00061188,-0.00015742,-0.00012964,-0.00023621,-0.00136643,-0.0002 4800,0.00032773,0.00056837,-0.00054518,0.00010766,0.00009453,-0.000020 29,-0.00004140,-0.00003356,-0.00001617,-0.00005664,0.56238157,0.001235 51,-0.00035542,0.00119857,-0.00444961,-0.01888138,0.01261773,-0.000502 99,0.00032136,-0.00076000,-0.00104106,0.00025446,-0.00074090,-0.035050 35,-0.14645744,0.03034663,-0.00245085,0.00499423,0.00244931,-0.0002463 1,-0.00004196,-0.00011781,0.00260224,0.00067979,-0.00147731,0.00017639 ,0.00045833,-0.00073034,0.00016845,0.00014859,0.00017166,0.00013377,0. 00002057,-0.00012642,0.00029640,-0.00001831,0.00048351,-0.00011061,0.0 0003256,0.00002475,0.00017677,-0.00002229,-0.00006116,-0.04394016,0.50 305848,-0.00235277,0.00245769,-0.00323680,0.00946842,0.02482704,-0.009 49400,0.00047065,0.00004866,0.00038831,0.00067444,-0.00106138,0.000898 23,0.01703082,0.04093282,-0.09148458,0.00772279,0.01186876,-0.00290238 ,-0.00023513,0.00037668,-0.00010074,0.00211400,-0.00051032,-0.00070745 ,0.00044010,-0.00115783,-0.00017047,-0.00000470,-0.00026005,0.00016521 ,0.00026905,0.00079523,0.00051956,-0.00044169,0.00057867,-0.00004895,0 .00003760,-0.00000286,-0.00007236,-0.00004313,0.00001857,0.00005342,0. 01056382,0.03026806,0.57406272,-0.00016036,0.00004386,-0.00003178,0.00 000418,0.00056442,-0.00011866,0.00030902,0.00014526,-0.00001542,0.0000 4119,0.00006285,0.00011631,-0.00162740,-0.00630190,-0.01193429,0.00002 809,-0.00000335,-0.00031085,-0.00047077,-0.00025162,0.00051471,0.00023 420,0.00019402,0.00003865,-0.00005930,-0.00016086,0.00001981,0.0001963 2,0.00010096,0.00011743,-0.00008489,0.00012022,-0.00022164,-0.00010088 ,0.00005817,0.00007384,-0.00005323,0.00000363,0.00002709,0.00000961,0. 00000739,0.00000153,-0.04830041,-0.01014039,-0.01036703,0.04758211,-0. 00007141,0.00036020,0.00020498,0.00030444,0.00065384,-0.00082403,0.000 20986,-0.00024644,0.00092223,-0.00010831,-0.00003830,0.00004120,0.0020 4301,-0.01267070,-0.02305389,0.00047754,0.00079187,-0.00053487,-0.0005 3669,0.00022199,0.00069375,0.00032405,0.00018328,0.00020654,-0.0002547 0,0.00017456,0.00004504,0.00016076,-0.00005432,0.00009701,-0.00015119, -0.00011251,-0.00005959,-0.00002832,-0.00001204,-0.00004398,-0.0000339 2,0.00000764,0.00001464,-0.00000400,0.00000770,0.00000601,-0.01063845, -0.16159996,-0.12920164,0.01237954,0.17464450,0.00002734,-0.00015473,0 .00019788,-0.00011899,-0.00005029,0.00010988,0.00004732,0.00037122,0.0 0005670,-0.00008895,0.00004443,-0.00003214,-0.00000097,0.00560459,0.00 625816,0.00021865,-0.00028551,0.00009185,0.00019584,0.00024021,0.00015 327,-0.00017855,0.00003231,0.00015777,-0.00016296,-0.00015552,-0.00000 172,0.00009286,0.00016979,0.00005764,-0.00011449,0.00000003,-0.0002278 5,-0.00001100,0.00001637,0.00004773,-0.00003332,-0.00000712,0.00003751 ,-0.00001425,0.00000296,-0.00000959,-0.01112999,-0.13137148,-0.1982883 9,0.01186602,0.14351009,0.21335178,0.00067330,-0.00049916,0.00032215,- 0.00079673,-0.00183850,0.00055154,-0.00017868,-0.00001748,0.00002953,0 .00030684,-0.00039296,0.00001758,0.00809872,-0.00616729,0.01091784,0.0 0056782,0.00070400,0.00006146,-0.00011965,-0.00002896,0.00004312,0.000 13760,0.00003727,-0.00021951,-0.00155011,0.00001623,0.00071860,0.00006 987,0.00006770,-0.00015436,-0.00199068,-0.00022663,0.00068299,-0.00006 627,-0.00009586,0.00010911,0.00000862,0.00001435,-0.00002049,0.0000364 7,-0.00000840,-0.00001395,-0.12027159,0.05638747,-0.10373564,-0.001560 69,0.00038799,-0.00013109,0.13017798,0.00092955,-0.00080229,0.00152860 ,-0.00373098,-0.00499551,0.00080539,-0.00005647,0.00027580,0.00010519, -0.00021036,0.00019948,-0.00021973,0.01727803,-0.01185878,0.02131926,0 .00079362,0.00032532,-0.00065282,0.00002872,0.00001036,-0.00008474,0.0 0001957,-0.00000356,-0.00006605,0.00017989,0.00028824,-0.00002422,-0.0 0020386,-0.00019644,-0.00012019,0.00009923,0.00049027,-0.00007795,-0.0 0017947,0.00010422,-0.00015379,0.00007360,-0.00000721,-0.00005233,-0.0 0002952,-0.00000074,0.00002503,0.05649086,-0.09232822,0.08008574,-0.01 229252,0.00992288,-0.01575699,-0.06180921,0.10003526,-0.00059376,0.000 64214,-0.00022951,0.00216156,0.00186994,0.00013822,0.00015242,-0.00017 313,0.00041062,-0.00012329,-0.00004561,0.00006244,-0.00658333,0.001675 51,-0.00991887,-0.00062980,0.00038406,-0.00032347,-0.00001770,0.000107 26,0.00013254,0.00016030,-0.00005434,0.00013955,-0.00037024,0.00088095 ,0.00023453,0.00008820,0.00005579,-0.00001541,0.00064136,-0.00081164,0 .00007386,0.00034702,-0.00039826,0.00000071,-0.00006129,0.00002324,0.0 0004197,0.00005239,-0.00000285,-0.00002582,-0.10209245,0.08078533,-0.1 9184805,-0.01247609,0.01095919,-0.01686825,0.11288137,-0.09036077,0.20 652704,0.00022963,-0.00002696,-0.00028476,0.00074981,0.00104643,-0.000 86069,-0.00000966,-0.00010622,-0.00005493,0.00073381,-0.00027695,0.000 27422,-0.01481008,0.00399268,0.00595029,0.00014382,-0.00308188,0.00007 335,0.00016161,0.00012940,0.00002523,-0.00080261,0.00002003,0.00046908 ,0.00032721,0.00001060,0.00037219,-0.00001457,0.00002052,-0.00005814,0 .00013277,-0.00022097,-0.00002491,0.00018949,-0.00005461,-0.00010008,0 .00000810,-0.00001305,0.00001526,-0.00006269,-0.00001298,-0.00000488,- 0.27666327,0.04852059,0.08247541,0.00389849,-0.00083698,-0.00161184,-0 .01455437,0.00271487,0.00577527,0.29920869,0.00008937,0.00016633,-0.00 029965,-0.00114536,0.00134931,-0.00033847,0.00016170,-0.00003752,-0.00 000632,0.00049577,-0.00045611,0.00019457,-0.02783093,0.00447850,0.0106 2135,-0.00163894,-0.00531411,0.00125400,0.00009170,0.00005175,0.000164 06,-0.00157411,0.00031638,0.00076853,0.00053777,-0.00056742,0.00024152 ,-0.00002875,0.00003326,-0.00005394,-0.00006157,0.00037639,-0.00016922 ,-0.00011299,0.00011860,-0.00002012,0.00002575,-0.00001891,-0.00000626 ,-0.00005768,-0.00000023,0.00000740,0.05080114,-0.05695708,-0.01903976 ,0.01981739,-0.00404217,-0.00531302,0.01124588,-0.00320058,-0.00503083 ,-0.05237902,0.06137880,-0.00032510,-0.00011352,0.00013737,0.00075661, -0.00067980,-0.00002096,0.00010663,-0.00000319,-0.00008803,-0.00030615 ,0.00073316,-0.00007159,0.01013731,-0.00287697,-0.00555993,0.00041459, 0.00280634,-0.00033935,-0.00030504,0.00000007,0.00034240,0.00094668,0. 00005028,0.00000285,-0.00054163,0.00045102,0.00003277,0.00011443,0.000 06464,0.00003221,-0.00003636,-0.00042387,-0.00005812,0.00009890,-0.000 19079,0.00002341,-0.00004603,0.00001629,0.00002448,0.00005125,0.000002 31,-0.00001169,0.08240522,-0.01760417,-0.07681511,0.02255302,-0.003390 26,-0.00739631,-0.02322994,0.00458501,0.00884200,-0.09135691,0.0168203 8,0.08032701,0.00060593,-0.00002418,0.00049838,-0.00204219,-0.01487588 ,-0.02401759,-0.00220096,0.00201942,-0.00369572,0.00180426,-0.00146575 ,0.00079814,-0.07311446,-0.00178873,-0.01857243,0.00452376,0.02089270, 0.02558625,-0.00549576,0.00245693,0.00363004,0.00249093,0.00058071,-0. 00149026,0.00059598,-0.00051173,-0.00079067,0.00040970,0.00008127,0.00 178533,-0.00030834,0.00077712,0.00032343,0.00084998,0.00038583,0.00075 890,-0.00029235,-0.00010943,0.00006203,-0.00003168,-0.00001552,-0.0001 3311,0.00089239,-0.01302028,-0.01541553,-0.00036704,-0.00426715,0.0006 1180,0.00064013,0.00064138,0.00107429,0.00190746,0.00166301,-0.0010544 2,0.18832953,-0.00015310,0.00151879,-0.00048529,0.00024306,0.00929921, 0.00695647,0.00184805,-0.00026432,0.00281242,-0.00062261,0.00039783,0. 00024498,0.01334789,-0.14278669,-0.03615708,0.00206451,-0.01196305,-0. 01889105,0.00355036,0.00059319,-0.00107380,0.00045075,0.00150876,0.000 16122,-0.00154888,0.00046921,-0.00077736,0.00057687,-0.00055903,0.0001 5222,-0.00016283,0.00020370,-0.00005426,-0.00032747,-0.00023602,0.0000 3146,-0.00007708,0.00010770,0.00018590,0.00016226,0.00008291,0.0000529 8,-0.00593561,-0.03523683,-0.03891182,-0.00477541,-0.00803518,0.002526 49,0.00163453,0.00300274,-0.00102974,0.00055639,0.00231161,-0.00032870 ,-0.12170141,0.32476527,0.00166145,-0.00102492,0.00165807,-0.00906736, -0.02433287,-0.04030729,-0.00420462,0.00336750,-0.00487283,0.00060307, -0.00073693,0.00175731,-0.00611221,-0.07652183,-0.15029837,0.00226544, -0.02341219,-0.02712254,0.00606703,-0.00181676,-0.00174390,-0.00210899 ,0.00052834,0.00098497,-0.00248245,0.00070590,-0.00153084,0.00098612,0 .00003725,0.00158667,0.00018402,-0.00023245,-0.00000215,0.00022212,0.0 0008357,0.00067801,-0.00046744,0.00016402,0.00025246,0.00041000,0.0000 9979,0.00005080,-0.00287741,-0.00589936,-0.00357263,-0.00049140,-0.000 34043,0.00225360,0.00179542,0.00010012,0.00209053,-0.00132683,0.000387 96,0.00047528,0.20813637,-0.05873385,0.53132315,0.00002451,0.00001252, 0.00017018,-0.00010677,-0.00187379,-0.00160675,0.00015150,0.00040486,- 0.00059436,0.00030649,-0.00008048,0.00016226,-0.00331249,0.00240429,-0 .00138595,0.00095472,-0.00000625,0.00178626,-0.00034174,0.00018922,-0. 00027183,-0.00013491,-0.00005310,0.00018780,0.00080481,0.00117528,0.00 175717,-0.00219200,0.00065900,-0.00064772,0.00010457,-0.00038003,-0.00 023800,-0.00054150,-0.00052727,-0.00044087,0.00032114,0.00001438,-0.00 020666,0.00001325,-0.00001372,0.00002692,-0.00003263,0.00117016,0.0009 6797,0.00038302,0.00063303,0.00052324,0.00032171,-0.00085981,-0.000079 06,-0.00059453,-0.00015433,-0.00031493,-0.11899824,0.11060607,-0.19343 464,0.12276955,0.00013754,0.00009786,-0.00017048,-0.00045112,-0.002502 72,-0.00327694,-0.00054978,0.00085743,-0.00096728,-0.00014344,-0.00009 754,0.00004535,-0.01469445,0.00968375,-0.02455018,0.00008758,-0.000032 73,-0.00072164,0.00020943,-0.00020283,-0.00005869,-0.00001888,-0.00014 782,0.00023953,-0.00004870,-0.00043798,-0.00043866,0.00088575,0.000536 20,0.00012119,0.00011885,-0.00034590,-0.00019698,0.00035286,0.00028203 ,0.00022953,-0.00012952,-0.00001349,0.00005221,-0.00000672,-0.00001813 ,0.00000159,-0.00154508,0.00201308,-0.00222589,0.00036331,-0.00017304, 0.00053682,0.00057037,-0.00133331,0.00074177,0.00005000,-0.00009739,0. 00016353,0.12828749,-0.14557647,0.18745495,-0.11336688,0.13777181,0.00 025038,-0.00014350,0.00036449,0.00050539,-0.00518326,-0.00420132,-0.00 112680,0.00069402,-0.00083360,0.00013057,-0.00006377,0.00032173,-0.016 55437,0.01761254,-0.02640175,-0.00006169,0.00088044,-0.00054964,-0.000 34836,0.00018030,0.00047098,0.00001429,-0.00006491,-0.00010860,0.00012 432,-0.00046555,-0.00005507,0.00093952,-0.00024469,0.00084857,-0.00002 545,0.00020134,0.00012323,0.00046816,0.00037077,0.00023344,-0.00020318 ,-0.00004069,0.00009735,-0.00009742,-0.00000456,-0.00000866,0.00026558 ,0.00046073,0.00281632,0.00064251,0.00072135,0.00005029,-0.00065099,-0 .00093095,0.00037622,0.00023481,-0.00010639,0.00004565,-0.17799095,0.1 4320120,-0.31390256,0.19367298,-0.15695582,0.34039054,0.00003385,-0.00 001379,-0.00001519,0.00006892,0.00007631,0.00002820,0.00002044,-0.0000 1541,0.00001655,-0.00004357,-0.00001646,0.00001885,0.00039927,-0.00099 840,-0.00001874,0.00094776,0.00039056,-0.00000470,-0.00013693,-0.00031 669,0.00005555,-0.00112610,-0.00058931,-0.00008154,-0.01910477,-0.0383 8274,0.00631095,0.00252562,0.00026787,-0.00102202,-0.00716386,0.000846 69,0.00243759,-0.05690425,-0.03281965,0.02163445,-0.00276875,-0.005721 41,0.00013585,0.00780031,0.00844894,0.00050141,-0.00041293,0.00013975, 0.00038728,0.00009835,0.00002543,0.00002410,0.00002667,0.00008519,-0.0 0027618,-0.00016768,0.00003193,-0.00006002,0.00005047,0.00036062,0.000 35983,-0.00013739,-0.00015787,-0.00010844,0.11391233,0.00000313,0.0000 2218,-0.00001986,-0.00009239,0.00004661,0.00006662,0.00001572,-0.00000 525,0.00001731,-0.00004257,0.00000881,-0.00001836,0.00005212,0.0001133 2,-0.00013973,0.00174483,0.00027618,0.00054414,-0.00005022,-0.00010805 ,-0.00001743,-0.00012105,0.00079214,-0.00045763,-0.01698865,-0.0121321 0,0.00740903,0.00041124,0.00029705,-0.00140006,-0.00180049,0.00162971, -0.00035812,-0.02732658,-0.13702414,0.05916667,-0.00677792,-0.01698937 ,0.00341621,-0.01699040,-0.03690238,0.00544888,0.00002357,-0.00004272, 0.00015810,0.00005546,0.00000916,0.00003091,0.00001065,0.00005742,-0.0 0019675,-0.00005954,0.00008399,-0.00007424,-0.00000317,0.00026793,0.00 009286,0.00001390,-0.00019139,-0.00011442,0.13171590,0.31617629,0.0000 2646,-0.00004162,-0.00000301,-0.00006079,-0.00000900,0.00007958,0.0000 3364,0.00001167,0.00001817,-0.00006207,0.00001786,-0.00000390,0.000361 60,-0.00035514,-0.00046903,-0.00132225,-0.00012466,0.00069556,0.000124 57,-0.00007998,0.00006109,0.00025944,-0.00076685,0.00052337,0.00809556 ,0.01722525,-0.00319908,-0.00127608,0.00046757,-0.00022141,0.00355906, -0.00141588,-0.00130157,0.01053655,0.03437819,-0.09888706,-0.01442512, -0.03246791,0.00461460,0.00901021,0.02115112,-0.00470204,-0.00017877,0 .00015298,-0.00007974,0.00002267,0.00003854,0.00000260,0.00004513,-0.0 0004670,0.00012822,-0.00003768,-0.00009521,0.00009037,-0.00016759,0.00 023704,0.00040742,-0.00001804,-0.00008306,-0.00016072,0.06912491,0.081 28260,0.46773294,0.00000212,0.00001488,0.00001148,-0.00002629,-0.00002 610,-0.00000776,-0.00000258,-0.00000645,-0.00001121,-0.00001050,0.0000 1377,0.00000309,0.00019257,0.00025798,0.00021872,0.00015542,-0.0007781 5,-0.00042961,-0.00009686,0.00020828,-0.00010955,-0.00024818,0.0002517 0,-0.00004714,-0.00016669,-0.00054803,0.00024418,-0.00022014,-0.000591 20,-0.00092786,0.00045413,0.00012549,-0.00031097,-0.01236385,-0.016015 86,-0.02408595,-0.00110675,-0.00348467,0.00080796,0.00115390,0.0019976 7,0.00004764,0.00004400,-0.00005487,-0.00002673,0.00000038,-0.00001451 ,-0.00001077,0.00002306,0.00003771,-0.00003098,-0.00001143,0.00002226, -0.00000812,-0.00024951,-0.00009695,-0.00011754,0.00023694,0.00004927, -0.00008087,-0.03791776,-0.06379355,-0.08365142,0.05015803,-0.00000859 ,0.00003429,-0.00001134,-0.00006851,-0.00003055,0.00004246,0.00000556, 0.00000153,0.00000889,-0.00000606,0.00002252,-0.00001783,0.00002394,0. 00021786,-0.00009321,-0.00041547,-0.00088077,0.00003436,0.00007448,0.0 0019608,0.00004926,-0.00019906,0.00034167,-0.00017371,0.00147967,0.002 60236,-0.00141141,-0.00012811,-0.00015561,0.00025633,0.00085719,0.0002 2549,-0.00027150,-0.01662394,-0.03182867,-0.05338529,-0.00572093,-0.00 854959,0.00047990,0.00150055,0.00577262,-0.00206200,0.00009980,-0.0000 3986,-0.00004449,0.00000956,0.00000703,0.00000845,0.00000802,0.0000146 6,-0.00002125,0.00000766,0.00002658,-0.00000752,-0.00000262,0.00012875 ,0.00002934,0.00003296,-0.00007143,-0.00000420,-0.06335744,-0.11638540 ,-0.11947681,0.08243133,0.14835045,-0.00001940,0.00001464,-0.00000096, 0.00005046,-0.00002821,-0.00006299,-0.00000958,0.00000676,-0.00000579, 0.00004644,-0.00000945,0.00000700,-0.00015341,0.00024988,0.00027586,-0 .00008793,-0.00004097,-0.00025666,0.00020923,0.00017426,0.00005901,-0. 00042395,0.00020868,-0.00028935,0.00253132,0.00229998,0.00107098,-0.00 048558,0.00067555,0.00117059,0.00070772,0.00071413,0.00050657,-0.01372 896,-0.02785573,-0.00528461,-0.00082279,-0.00063968,0.00232542,0.00292 951,0.00312547,0.00264100,0.00012463,-0.00007031,-0.00008211,-0.000026 41,-0.00001190,-0.00000242,-0.00001988,-0.00000710,0.00003092,0.000056 55,0.00001943,-0.00001471,0.00006331,-0.00011942,-0.00016517,-0.000015 98,0.00005915,0.00008310,-0.09944871,-0.15483672,-0.36532637,0.1085234 1,0.17607155,0.36332067\\0.00000106,0.00000320,-0.00000207,0.00000215, 0.00000226,0.00000760,0.00000037,-0.00000283,-0.00000264,-0.00000366,- 0.00000013,-0.00000084,0.00000638,-0.00001201,-0.00000852,-0.00000718, 0.00000464,0.00000607,0.00000180,-0.00000140,-0.00000607,0.00000270,0. 00000256,-0.00000327,0.00000365,0.00000376,-0.00000207,-0.00000062,0.0 0000370,0.00000621,-0.00000253,-0.00000202,0.00000213,0.00000722,-0.00 001369,-0.00000487,0.00000386,0.00000265,-0.00000038,0.00000160,0.0000 0103,0.00000645,-0.00000191,0.00000129,-0.00000126,-0.00000134,-0.0000 0521,-0.00000199,-0.00000029,-0.00000323,0.00000249,-0.00000338,-0.000 00144,0.00000162,-0.00000617,0.00001518,0.00000109,0.00000236,-0.00000 436,0.00000351,0.00000400,0.00003107,0.00003247,-0.00001009,-0.0000250 1,-0.00003566\\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 6 days 14 hours 57 minutes 8.9 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 17:50:58 2018.